#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3kr4 s GLU 87 N 0.00 4.32 -0.23 1.43 2.12 -1.26 -4.92 118.70 120.15 3kr4 s GLU 87 Ca 0.00 1.89 -0.26 0.00 0.36 0.00 0.00 54.97 56.95 3kr4 s GLU 87 Cb 0.00 -3.52 0.00 0.00 0.26 0.00 0.00 34.13 30.87 3kr4 s GLU 87 CO 0.00 -0.50 0.91 0.08 -0.54 0.00 0.00 175.26 175.21 3kr4 s VAL 88 N 2.11 4.78 0.43 3.70 1.01 -1.26 -5.02 120.40 126.15 3kr4 s VAL 88 Ca 0.62 1.76 -0.24 0.00 0.00 0.00 0.00 61.98 64.12 3kr4 s VAL 88 Cb -0.30 -4.20 -0.08 0.00 0.00 0.00 0.00 36.38 31.80 3kr4 s VAL 88 CO 0.26 -0.11 1.17 -2.16 0.00 0.00 0.00 175.10 174.26 3kr4 s PRO 89 N 2.92 3.89 0.09 2.72 0.04 -1.26 -4.96 135.00 138.43 3kr4 s PRO 89 Ca 0.39 1.80 0.09 0.00 0.04 0.00 0.00 61.00 63.32 3kr4 s PRO 89 Cb -0.15 -2.52 -0.03 0.00 0.04 0.00 0.00 34.50 31.84 3kr4 s PRO 89 CO 0.07 -0.45 -0.24 -0.65 0.04 0.00 0.00 177.00 175.77 3kr4 s GLN 90 N -2.53 1.43 -0.16 4.56 -0.21 -1.26 -5.04 119.66 116.45 3kr4 s GLN 90 Ca 0.61 -1.17 -0.23 0.00 0.02 0.00 0.00 55.36 54.59 3kr4 s GLN 90 Cb -0.29 -1.72 -0.23 0.00 1.00 0.00 0.00 33.01 31.76 3kr4 s GLN 90 CO 0.36 0.42 0.49 0.28 -2.12 0.00 0.00 175.29 174.72 3kr4 h VAL 91 N 4.10 1.25 -2.17 1.09 2.07 -1.96 -3.48 116.25 117.16 3kr4 h VAL 91 Ca -0.47 -2.29 -0.59 0.00 0.82 0.00 0.00 66.70 64.16 3kr4 h VAL 91 Cb 1.16 2.74 -0.14 0.00 -1.52 0.00 0.00 31.29 33.54 3kr4 h VAL 91 CO 0.41 0.50 -0.72 0.68 0.02 0.00 0.00 177.57 178.47 3kr4 s VAL 92 N -2.34 2.25 -0.36 2.57 -7.23 -1.26 -5.03 120.40 109.00 3kr4 s VAL 92 Ca -0.23 -2.28 0.25 0.00 -1.81 0.00 0.00 61.98 57.90 3kr4 s VAL 92 Cb 0.02 -2.45 0.26 0.00 0.56 0.00 0.00 36.38 34.77 3kr4 s VAL 92 CO 0.67 -0.31 1.75 0.77 -0.31 0.00 0.00 175.10 177.66 3kr4 h SER 93 N 2.18 0.00 0.51 4.85 4.64 -2.03 -1.26 113.55 122.43 3kr4 h SER 93 Ca -0.41 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 60.91 3kr4 h SER 93 Cb 1.25 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.34 3kr4 h SER 93 CO 0.65 0.00 -0.19 0.18 -0.87 0.00 0.00 176.83 176.61 3kr4 n LEU 94 N -2.35 0.43 -4.73 5.97 4.77 -1.26 -4.87 117.00 114.96 3kr4 n LEU 94 Ca 0.01 0.08 -0.42 0.00 -0.03 0.00 0.00 56.01 55.66 3kr4 n LEU 94 Cb 0.21 -0.25 -0.03 0.00 -2.33 0.00 0.00 43.42 41.02 3kr4 n LEU 94 CO 0.19 0.09 1.14 -1.81 -1.33 0.00 0.00 177.39 175.67 3kr4 s ASP 95 N -2.69 6.68 0.62 -1.43 1.01 -0.48 -4.97 116.67 115.41 3kr4 s ASP 95 Ca 0.22 2.55 -0.17 0.00 0.71 0.00 0.00 52.55 55.85 3kr4 s ASP 95 Cb 0.19 -2.60 -0.02 0.00 1.01 0.00 0.00 42.92 41.50 3kr4 s ASP 95 CO 0.54 -0.73 1.17 -2.16 0.21 0.00 0.00 175.17 174.20 3kr4 s PRO 96 N 0.59 2.88 0.00 8.23 0.04 -1.26 -4.96 135.00 140.52 3kr4 s PRO 96 Ca 0.65 1.66 0.00 0.00 0.04 0.00 0.00 61.00 63.35 3kr4 s PRO 96 Cb -0.41 -1.94 0.00 0.00 0.04 0.00 0.00 34.50 32.19 3kr4 s PRO 96 CO 0.35 -1.24 0.69 0.25 0.04 0.00 0.00 177.00 177.09 3kr4 n THR 97 N -1.92 0.44 -3.77 1.26 -2.24 -1.26 -4.86 114.28 101.93 3kr4 n THR 97 Ca 0.12 -0.66 -0.10 0.00 -2.27 0.00 0.00 64.05 61.14 3kr4 n THR 97 Cb 0.51 0.84 -0.05 0.00 -2.10 0.00 0.00 70.33 69.52 3kr4 n THR 97 CO 0.00 0.00 0.00 -0.94 -0.57 0.00 0.00 175.07 173.56 3kr4 s SER 98 N -0.44 -0.14 -0.16 3.42 1.04 -1.26 -4.69 113.70 111.47 3kr4 s SER 98 Ca 0.00 -0.54 -0.21 0.00 0.48 0.00 0.00 55.95 55.68 3kr4 s SER 98 Cb 0.00 0.49 -0.03 0.00 0.10 0.00 0.00 66.02 66.58 3kr4 s SER 98 CO 0.00 -0.92 0.61 -0.63 0.98 0.00 0.00 173.24 173.28 3kr4 s ILE 99 N -3.87 5.06 0.28 -1.02 1.01 -1.26 -4.86 121.20 116.55 3kr4 s ILE 99 Ca 0.09 1.19 -0.29 0.00 0.00 0.00 0.00 60.65 61.63 3kr4 s ILE 99 Cb 0.02 -3.94 -0.10 0.00 0.01 0.00 0.00 42.46 38.45 3kr4 s ILE 99 CO -0.06 0.18 1.26 -2.16 0.00 0.00 0.00 174.94 174.17 3kr4 s PRO 100 N 1.43 4.43 -0.05 2.79 0.04 -1.26 -5.02 135.00 137.36 3kr4 s PRO 100 Ca 0.30 2.08 0.02 0.00 0.04 0.00 0.00 61.00 63.43 3kr4 s PRO 100 Cb -0.16 -3.13 0.02 0.00 0.04 0.00 0.00 34.50 31.27 3kr4 s PRO 100 CO 0.12 -0.11 -0.08 0.42 0.04 0.00 0.00 177.00 177.38 3kr4 s ILE 101 N -0.80 0.82 -0.22 0.56 -1.09 -1.26 -4.97 121.20 114.24 3kr4 s ILE 101 Ca 0.50 -0.30 -0.15 0.00 -2.23 0.00 0.00 60.65 58.47 3kr4 s ILE 101 Cb -0.37 -0.78 -0.04 0.00 -1.58 0.00 0.00 42.46 39.69 3kr4 s ILE 101 CO 0.46 0.28 0.35 -1.61 -1.23 0.00 0.00 174.94 173.20 3kr4 s GLU 102 N 0.73 4.13 -0.27 2.79 2.02 -1.26 -4.96 118.70 121.89 3kr4 s GLU 102 Ca -0.13 0.09 -0.08 0.00 0.02 0.00 0.00 54.97 54.88 3kr4 s GLU 102 Cb -0.15 -3.55 -0.14 0.00 0.10 0.00 0.00 34.13 30.39 3kr4 s GLU 102 CO 0.02 -0.05 -0.31 0.66 0.02 0.00 0.00 175.26 175.60 3kr4 n TYR 103 N 4.56 0.00 -2.85 1.61 4.02 -1.26 -4.84 117.16 118.40 3kr4 n TYR 103 Ca -0.10 0.00 -0.43 0.00 -0.01 0.00 0.00 57.90 57.37 3kr4 n TYR 103 Cb 0.51 -0.99 -0.04 0.00 -0.02 0.00 0.00 39.34 38.80 3kr4 n TYR 103 CO 0.00 0.00 0.00 -0.80 -1.01 0.00 0.00 176.86 175.05 3kr4 s ASN 104 N -7.11 6.37 0.26 7.72 0.01 -1.26 -5.03 114.94 115.89 3kr4 s ASN 104 Ca -0.37 -0.28 0.08 0.00 -0.71 0.00 0.00 52.86 51.59 3kr4 s ASN 104 Cb 0.13 -2.43 -0.04 0.00 0.41 0.00 0.00 41.25 39.31 3kr4 s ASN 104 CO 0.53 -1.17 0.09 0.42 -1.51 0.00 0.00 177.10 175.46 3kr4 s THR 105 N 3.85 3.95 0.59 1.60 -4.23 -1.26 -4.99 115.64 115.14 3kr4 s THR 105 Ca 0.31 -1.65 0.39 0.00 -1.18 0.00 0.00 61.69 59.57 3kr4 s THR 105 Cb -0.12 -3.12 0.41 0.00 1.34 0.00 0.00 72.50 71.01 3kr4 s THR 105 CO 0.20 -0.35 2.30 -0.65 -0.54 0.00 0.00 174.62 175.58 3kr4 h PRO 106 N 1.72 0.00 -0.36 3.99 0.11 -2.00 -0.07 132.00 135.39 3kr4 h PRO 106 Ca -0.46 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 65.61 3kr4 h PRO 106 Cb 1.24 0.00 -0.02 0.00 0.11 0.00 0.00 31.00 32.33 3kr4 h PRO 106 CO 0.60 0.01 0.06 0.82 -0.21 0.00 0.00 178.00 179.29 3kr4 h ILE 107 N 0.00 1.18 0.00 4.15 1.08 -1.94 -2.15 117.51 119.83 3kr4 h ILE 107 Ca -0.00 -0.66 0.00 0.00 -0.39 0.00 0.00 64.86 63.81 3kr4 h ILE 107 Cb 0.06 0.84 0.00 0.00 -3.07 0.00 0.00 36.82 34.65 3kr4 h ILE 107 CO 0.00 0.24 0.00 0.45 -0.69 0.00 0.00 178.15 178.15 3kr4 h HIS 108 N 0.53 0.00 -0.04 1.37 3.86 -1.40 -2.32 115.15 117.16 3kr4 h HIS 108 Ca 0.12 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.33 3kr4 h HIS 108 Cb 0.25 0.00 0.00 0.00 1.06 0.00 0.00 27.41 28.72 3kr4 h HIS 108 CO 0.01 0.00 0.00 -0.25 0.86 0.00 0.00 177.93 178.55 3kr4 n ASP 109 N -3.08 1.24 -4.69 2.45 8.00 -0.81 -4.89 116.55 114.78 3kr4 n ASP 109 Ca -0.00 -1.46 -0.41 0.00 0.71 0.00 0.00 54.79 53.63 3kr4 n ASP 109 Cb 0.26 -0.02 -0.04 0.00 -0.02 0.00 0.00 41.12 41.30 3kr4 n ASP 109 CO 0.00 0.00 0.00 -0.63 -0.39 0.00 0.00 177.20 176.18 3kr4 s ILE 110 N -1.96 4.91 -0.29 0.53 1.01 -0.87 -4.81 121.20 119.71 3kr4 s ILE 110 Ca 0.38 1.65 -0.20 0.00 0.00 0.00 0.00 60.65 62.48 3kr4 s ILE 110 Cb 0.20 -4.14 -0.01 0.00 0.01 0.00 0.00 42.46 38.52 3kr4 s ILE 110 CO 0.32 0.09 0.60 -0.75 0.00 0.00 0.00 174.94 175.21 3kr4 s LYS 111 N 1.70 3.94 -0.18 2.79 2.47 -0.02 -4.90 119.74 125.54 3kr4 s LYS 111 Ca 0.40 0.31 -0.06 0.00 -1.56 0.00 0.00 55.97 55.06 3kr4 s LYS 111 Cb -0.17 -3.71 -0.03 0.00 -1.46 0.00 0.00 37.83 32.45 3kr4 s LYS 111 CO 0.16 -0.52 0.03 0.08 0.16 0.00 0.00 175.35 175.26 3kr4 s VAL 112 N 2.54 4.42 -0.05 4.02 1.01 -1.26 -0.91 120.40 130.18 3kr4 s VAL 112 Ca 0.24 -0.16 0.05 0.00 0.00 0.00 0.00 61.98 62.11 3kr4 s VAL 112 Cb -0.15 -2.99 -0.01 0.00 0.00 0.00 0.00 36.38 33.23 3kr4 s VAL 112 CO 0.11 0.45 -0.21 -1.10 0.00 0.00 0.00 175.10 174.36 3kr4 s GLN 113 N 0.54 2.06 -0.16 2.72 1.11 -0.42 -4.99 119.66 120.51 3kr4 s GLN 113 Ca 0.01 -0.74 -0.01 0.00 0.01 0.00 0.00 55.36 54.63 3kr4 s GLN 113 Cb -0.13 -1.79 -0.01 0.00 -1.01 0.00 0.00 33.01 30.06 3kr4 s GLN 113 CO 0.02 0.32 -0.10 0.08 0.01 0.00 0.00 175.29 175.61 3kr4 s VAL 114 N -0.10 3.11 0.13 1.09 1.01 -1.26 -0.84 120.40 123.54 3kr4 s VAL 114 Ca -0.02 -0.62 0.09 0.00 0.00 0.00 0.00 61.98 61.43 3kr4 s VAL 114 Cb -0.12 -2.34 -0.04 0.00 0.00 0.00 0.00 36.38 33.88 3kr4 s VAL 114 CO 0.02 0.49 -0.19 -0.31 0.00 0.00 0.00 175.10 175.12 3kr4 s TYR 115 N 0.78 2.50 0.32 5.22 1.51 0.93 -4.92 117.35 123.69 3kr4 s TYR 115 Ca -0.04 -0.28 -0.27 0.00 -1.01 0.00 0.00 57.07 55.47 3kr4 s TYR 115 Cb -0.15 -1.32 -0.09 0.00 -0.11 0.00 0.00 41.96 40.29 3kr4 s TYR 115 CO 0.01 0.40 1.02 0.34 -1.11 0.00 0.00 175.55 176.20 3kr4 s ASP 116 N -2.21 7.21 0.39 2.29 -1.08 -1.26 -1.48 116.67 120.52 3kr4 s ASP 116 Ca 0.18 2.03 0.18 0.00 -0.52 0.00 0.00 52.55 54.43 3kr4 s ASP 116 Cb -0.10 -2.60 0.78 0.00 -1.46 0.00 0.00 42.92 39.54 3kr4 s ASP 116 CO 0.10 -0.17 1.79 -0.29 0.52 0.00 0.00 175.17 177.12 3kr4 h ILE 117 N 2.72 0.95 -3.86 4.11 2.10 -1.85 -3.43 117.51 118.24 3kr4 h ILE 117 Ca -0.47 -1.36 -0.52 0.00 1.08 0.00 0.00 64.86 63.59 3kr4 h ILE 117 Cb 1.21 1.81 0.05 0.00 -1.09 0.00 0.00 36.82 38.79 3kr4 h ILE 117 CO 0.65 0.34 0.59 -0.54 -1.08 0.00 0.00 178.15 178.12 3kr4 s LYS 118 N -3.81 4.43 0.00 2.19 1.02 -1.26 -1.67 119.74 120.63 3kr4 s LYS 118 Ca -0.01 2.11 0.00 0.00 0.02 0.00 0.00 55.97 58.08 3kr4 s LYS 118 Cb 0.12 -3.10 0.00 0.00 -0.52 0.00 0.00 37.83 34.33 3kr4 s LYS 118 CO 0.68 -0.08 0.00 0.41 -0.92 0.00 0.00 175.35 175.44 3kr4 n GLY 119 N 0.90 3.44 0.00 -3.33 0.00 -1.26 -4.98 105.19 99.96 3kr4 n GLY 119 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 3kr4 n GLY 119 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kr4 n GLY 120 N -1.85 1.30 3.78 -0.02 0.00 -0.67 -4.97 105.19 102.76 3kr4 n GLY 120 Ca 0.00 -1.86 -0.36 0.00 0.00 0.00 0.00 46.02 43.80 3kr4 n GLY 120 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 3kr4 s ASN 122 N -0.42 6.93 -0.39 0.00 0.01 -1.26 -0.43 114.94 119.37 3kr4 s ASN 122 Ca 0.11 1.11 0.04 0.00 -0.71 0.00 0.00 52.86 53.40 3kr4 s ASN 122 Cb -0.12 -2.35 0.11 0.00 0.41 0.00 0.00 41.25 39.30 3kr4 s ASN 122 CO 0.02 0.09 0.12 -0.69 -1.51 0.00 0.00 177.10 175.12 3kr4 s VAL 123 N -0.09 2.26 -0.04 1.60 1.01 -1.26 -4.94 120.40 118.93 3kr4 s VAL 123 Ca 0.30 -2.57 0.05 0.00 0.00 0.00 0.00 61.98 59.75 3kr4 s VAL 123 Cb -0.18 -2.64 -0.06 0.00 0.00 0.00 0.00 36.38 33.50 3kr4 s VAL 123 CO 0.16 -0.67 0.03 -0.62 0.00 0.00 0.00 175.10 174.00 3kr4 n GLU 124 N 3.94 2.84 -3.86 2.72 -0.58 -1.26 -4.89 120.64 119.54 3kr4 n GLU 124 Ca 0.04 -0.01 -0.09 0.00 -0.42 0.00 0.00 57.16 56.69 3kr4 n GLU 124 Cb 0.39 -1.13 -0.00 0.00 -0.57 0.00 0.00 31.44 30.13 3kr4 n GLU 124 CO 0.00 0.00 0.00 -1.83 -0.48 0.00 0.00 177.13 174.82 3kr4 s GLU 125 N -2.15 2.02 4.46 3.49 1.03 -1.26 -4.86 118.70 121.42 3kr4 s GLU 125 Ca -0.02 -1.32 0.00 0.00 0.03 0.00 0.00 54.97 53.66 3kr4 s GLU 125 Cb 0.02 0.59 0.00 0.00 -0.80 0.00 0.00 34.13 33.94 3kr4 s GLU 125 CO 0.21 -0.92 0.00 0.41 -1.33 0.00 0.00 175.26 173.62 3kr4 n GLY 126 N -0.50 2.48 3.28 -3.83 0.00 -1.26 -4.63 105.19 100.72 3kr4 n GLY 126 Ca -0.06 -0.36 -0.33 0.00 0.00 0.00 0.00 46.02 45.28 3kr4 n GLY 126 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 3kr4 s LEU 127 N 0.00 2.37 -0.19 0.99 2.96 -0.46 0.06 118.68 124.41 3kr4 s LEU 127 Ca 0.00 -0.46 -0.02 0.00 -0.22 0.00 0.00 54.13 53.42 3kr4 s LEU 127 Cb 0.00 -1.51 -0.01 0.00 0.50 0.00 0.00 46.19 45.18 3kr4 s LEU 127 CO 0.00 0.15 -0.09 -0.89 -1.32 0.00 0.00 176.35 174.20 3kr4 s THR 128 N 0.43 3.11 -0.18 3.68 2.01 0.11 -0.36 115.64 124.43 3kr4 s THR 128 Ca -0.14 -0.59 -0.00 0.00 0.31 0.00 0.00 61.69 61.26 3kr4 s THR 128 Cb -0.17 -2.38 0.01 0.00 0.01 0.00 0.00 72.50 69.97 3kr4 s THR 128 CO 0.06 0.46 -0.15 -0.63 -0.69 0.00 0.00 174.62 173.68 3kr4 s ILE 129 N 1.20 2.56 -0.01 1.82 -1.09 0.81 -0.48 121.20 126.01 3kr4 s ILE 129 Ca 0.02 -0.78 -0.24 0.00 -2.23 0.00 0.00 60.65 57.42 3kr4 s ILE 129 Cb -0.14 -2.10 -0.05 0.00 -1.58 0.00 0.00 42.46 38.59 3kr4 s ILE 129 CO -0.03 0.50 0.73 -0.36 -1.23 0.00 0.00 174.94 174.55 3kr4 s PHE 130 N 1.22 3.66 -0.37 3.97 0.40 -0.21 -0.53 117.98 126.11 3kr4 s PHE 130 Ca 0.02 1.36 -0.17 0.00 -0.60 0.00 0.00 56.93 57.54 3kr4 s PHE 130 Cb -0.14 -2.80 0.00 0.00 0.51 0.00 0.00 43.02 40.59 3kr4 s PHE 130 CO -0.07 0.20 0.45 -0.51 0.70 0.00 0.00 175.22 175.99 3kr4 s LEU 131 N 0.32 4.49 -0.04 -0.37 1.43 0.24 -1.16 118.68 123.59 3kr4 s LEU 131 Ca 0.38 -0.25 0.02 0.00 -1.03 0.00 0.00 54.13 53.25 3kr4 s LEU 131 Cb -0.19 -2.46 0.01 0.00 0.03 0.00 0.00 46.19 43.58 3kr4 s LEU 131 CO 0.20 -0.47 -0.09 -0.69 0.23 0.00 0.00 176.35 175.54 3kr4 s VAL 132 N 2.23 0.81 0.45 -1.59 1.01 -1.08 -1.02 120.40 121.21 3kr4 s VAL 132 Ca 0.15 -0.33 0.01 0.00 0.00 0.00 0.00 61.98 61.81 3kr4 s VAL 132 Cb -0.16 -0.75 0.01 0.00 0.00 0.00 0.00 36.38 35.48 3kr4 s VAL 132 CO 0.13 0.27 0.05 -0.46 0.00 0.00 0.00 175.10 175.08 3kr4 n ASN 133 N 3.61 3.14 -3.36 3.32 0.23 -1.26 0.25 115.26 121.18 3kr4 n ASN 133 Ca -0.21 -2.90 -0.17 0.00 -0.53 0.00 0.00 54.58 50.76 3kr4 n ASN 133 Cb 0.53 0.27 -0.08 0.00 -2.08 0.00 0.00 39.78 38.41 3kr4 n ASN 133 CO 0.00 0.00 0.00 0.21 -0.93 0.00 0.00 177.26 176.54 3kr4 s ASN 134 N -3.48 1.19 0.18 0.53 3.04 -0.26 -4.81 114.94 111.33 3kr4 s ASN 134 Ca 0.03 -1.52 -0.32 0.00 0.04 0.00 0.00 52.86 51.10 3kr4 s ASN 134 Cb -0.00 0.56 -0.11 0.00 -1.54 0.00 0.00 41.25 40.16 3kr4 s ASN 134 CO 0.02 -0.27 1.62 -2.84 -3.04 0.00 0.00 177.10 172.59 3kr4 s PRO 135 N 1.50 4.18 0.00 0.43 0.02 -1.26 -2.75 135.00 137.12 3kr4 s PRO 135 Ca 0.16 2.45 0.00 0.00 0.02 0.00 0.00 61.00 63.63 3kr4 s PRO 135 Cb -0.15 -3.12 0.00 0.00 0.02 0.00 0.00 34.50 31.25 3kr4 s PRO 135 CO -0.05 -0.65 0.00 0.41 -0.33 0.00 0.00 177.00 176.37 3kr4 n GLY 136 N 3.75 1.69 3.57 0.52 0.00 -0.81 -4.87 105.19 109.03 3kr4 n GLY 136 Ca 0.14 -0.10 -0.33 0.00 0.00 0.00 0.00 46.02 45.73 3kr4 n GLY 136 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kr4 s LYS 137 N 0.00 3.02 0.22 1.61 -2.85 -1.11 -4.95 119.74 115.68 3kr4 s LYS 137 Ca 0.00 -0.89 -0.31 0.00 -1.00 0.00 0.00 55.97 53.77 3kr4 s LYS 137 Cb 0.00 -5.24 -0.11 0.00 -2.06 0.00 0.00 37.83 30.42 3kr4 s LYS 137 CO 0.00 -3.01 1.59 -1.21 0.10 0.00 0.00 175.35 172.82 3kr4 s GLU 138 N 5.99 4.18 -1.42 1.78 8.01 -1.26 -0.77 118.70 135.20 3kr4 s GLU 138 Ca 0.61 2.46 0.00 0.00 0.01 0.00 0.00 54.97 58.05 3kr4 s GLU 138 Cb -0.02 -3.09 0.00 0.00 -4.31 0.00 0.00 34.13 26.70 3kr4 s GLU 138 CO 0.00 -0.61 0.00 0.09 0.01 0.00 0.00 175.26 174.75 3kr4 n ASN 139 N 3.22 -4.51 -4.00 -0.19 3.02 -1.26 -4.97 115.26 106.58 3kr4 n ASN 139 Ca 0.12 0.19 -0.30 0.00 -0.03 0.00 0.00 54.58 54.56 3kr4 n ASN 139 Cb 0.38 -3.88 0.21 0.00 -0.61 0.00 0.00 39.78 35.89 3kr4 n ASN 139 CO 0.00 0.00 0.00 -0.83 -2.62 0.00 0.00 177.26 173.81 3kr4 s GLY 140 N -2.12 1.65 0.54 7.41 0.00 0.05 -4.42 107.32 110.43 3kr4 s GLY 140 Ca 0.00 -1.00 -0.19 0.00 0.00 0.00 0.00 44.72 43.53 3kr4 s GLY 140 CO 0.00 -0.18 1.08 2.56 0.00 0.00 0.00 173.10 176.56 3kr4 s PRO 141 N -5.56 3.46 0.13 2.90 0.04 -1.26 -1.15 135.00 133.55 3kr4 s PRO 141 Ca 0.71 1.42 -0.30 0.00 0.04 0.00 0.00 61.00 62.88 3kr4 s PRO 141 Cb -0.08 -2.04 -0.06 0.00 0.04 0.00 0.00 34.50 32.36 3kr4 s PRO 141 CO 0.55 -0.72 1.05 0.08 0.04 0.00 0.00 177.00 177.99 3kr4 s VAL 142 N -2.03 4.20 -0.05 -0.36 1.01 -0.86 -4.69 120.40 117.62 3kr4 s VAL 142 Ca 0.68 1.81 -0.02 0.00 0.00 0.00 0.00 61.98 64.45 3kr4 s VAL 142 Cb -0.19 -4.15 0.04 0.00 0.00 0.00 0.00 36.38 32.07 3kr4 s VAL 142 CO 0.27 0.27 0.10 -0.75 0.00 0.00 0.00 175.10 174.99 3kr4 s LYS 143 N 0.03 -0.01 -0.20 2.72 2.20 -1.26 -3.21 119.74 120.01 3kr4 s LYS 143 Ca 0.50 0.38 -0.16 0.00 -0.36 0.00 0.00 55.97 56.33 3kr4 s LYS 143 Cb -0.26 -0.32 -0.04 0.00 -1.51 0.00 0.00 37.83 35.70 3kr4 s LYS 143 CO 0.32 -0.25 0.41 0.42 -0.36 0.00 0.00 175.35 175.88 3kr4 s ILE 144 N 1.75 5.19 0.00 5.43 -1.09 -1.26 -4.95 121.20 126.27 3kr4 s ILE 144 Ca -0.02 0.72 0.04 0.00 -2.23 0.00 0.00 60.65 59.17 3kr4 s ILE 144 Cb -0.12 -3.74 -0.25 0.00 -1.58 0.00 0.00 42.46 36.77 3kr4 s ILE 144 CO -0.04 0.24 0.83 0.28 -1.23 0.00 0.00 174.94 175.02 3kr4 h SER 145 N 7.40 0.18 -3.80 3.58 0.02 -1.98 -3.49 113.55 115.45 3kr4 h SER 145 Ca -0.36 -0.28 -0.52 0.00 -0.84 0.00 0.00 61.79 59.80 3kr4 h SER 145 Cb 1.16 -0.06 0.04 0.00 0.14 0.00 0.00 62.40 63.69 3kr4 h SER 145 CO 0.72 1.23 0.58 -0.44 -1.14 0.00 0.00 176.83 177.78 3kr4 s SER 146 N -6.62 6.97 0.24 3.07 0.01 -1.26 -5.01 113.70 111.10 3kr4 s SER 146 Ca -0.07 2.50 -0.30 0.00 1.31 0.00 0.00 55.95 59.40 3kr4 s SER 146 Cb 0.08 -2.64 -0.09 0.00 0.21 0.00 0.00 66.02 63.58 3kr4 s SER 146 CO 0.83 -0.38 1.18 -0.75 0.41 0.00 0.00 173.24 174.53 3kr4 s LYS 147 N -1.50 4.52 -0.09 12.44 2.47 -1.26 -4.98 119.74 131.34 3kr4 s LYS 147 Ca 0.48 1.90 0.04 0.00 -1.56 0.00 0.00 55.97 56.83 3kr4 s LYS 147 Cb -0.36 -3.20 -0.00 0.00 -1.46 0.00 0.00 37.83 32.80 3kr4 s LYS 147 CO 0.47 -0.01 -0.24 0.08 0.16 0.00 0.00 175.35 175.82 3kr4 s VAL 148 N -0.55 2.11 -0.27 4.02 1.01 -1.26 -0.89 120.40 124.57 3kr4 s VAL 148 Ca 0.50 -1.01 -0.04 0.00 0.00 0.00 0.00 61.98 61.43 3kr4 s VAL 148 Cb -0.33 -1.80 -0.01 0.00 0.00 0.00 0.00 36.38 34.24 3kr4 s VAL 148 CO 0.40 0.56 2.81 0.59 0.00 0.00 0.00 175.10 179.46 3kr4 n ASN 149 N 3.42 6.05 -3.70 3.32 3.02 0.43 -4.70 115.26 123.10 3kr4 n ASN 149 Ca -0.19 -2.92 -0.12 0.00 -0.03 0.00 0.00 54.58 51.33 3kr4 n ASN 149 Cb 0.53 -1.24 -0.12 0.00 -0.61 0.00 0.00 39.78 38.33 3kr4 n ASN 149 CO 0.00 0.00 0.00 -0.62 -2.62 0.00 0.00 177.26 174.02 3kr4 s ASP 150 N 0.90 -0.26 0.14 6.41 2.15 -1.26 -4.80 116.67 119.95 3kr4 s ASP 150 Ca 0.52 0.70 -0.09 0.00 0.43 0.00 0.00 52.55 54.10 3kr4 s ASP 150 Cb 0.31 0.65 -0.03 0.00 -0.30 0.00 0.00 42.92 43.54 3kr4 s ASP 150 CO -0.11 -0.19 1.42 0.11 -0.17 0.00 0.00 175.17 176.23 3kr4 h LYS 151 N 7.41 0.75 -0.22 4.34 1.57 -1.98 -1.11 116.57 127.32 3kr4 h LYS 151 Ca -0.34 -0.50 -0.03 0.00 -1.87 0.00 0.00 60.65 57.91 3kr4 h LYS 151 Cb 1.16 0.07 -0.01 0.00 0.08 0.00 0.00 32.23 33.53 3kr4 h LYS 151 CO 0.29 1.13 0.03 1.96 -0.57 0.00 0.00 179.45 182.29 3kr4 h GLN 152 N 0.56 0.38 -0.49 3.15 1.08 -1.91 -2.02 115.11 115.85 3kr4 h GLN 152 Ca -0.00 -0.11 -0.12 0.00 -1.45 0.00 0.00 58.65 56.97 3kr4 h GLN 152 Cb 1.19 -0.04 -0.01 0.00 -0.05 0.00 0.00 27.48 28.57 3kr4 h GLN 152 CO 0.12 0.53 -0.15 0.28 -0.95 0.00 0.00 178.83 178.66 3kr4 h VAL 153 N 0.17 1.27 -0.96 -0.54 2.07 -1.86 -2.42 116.25 113.99 3kr4 h VAL 153 Ca 0.07 -1.30 0.09 0.00 0.82 0.00 0.00 66.70 66.37 3kr4 h VAL 153 Cb 0.34 1.08 -0.07 0.00 -1.52 0.00 0.00 31.29 31.12 3kr4 h VAL 153 CO 0.01 0.45 0.60 0.28 0.02 0.00 0.00 177.57 178.93 3kr4 h SER 154 N 0.83 0.92 -0.52 0.57 0.02 -1.15 -0.44 113.55 113.78 3kr4 h SER 154 Ca 0.12 0.03 -0.09 0.00 -0.84 0.00 0.00 61.79 61.01 3kr4 h SER 154 Cb 0.72 -0.16 -0.02 0.00 0.14 0.00 0.00 62.40 63.07 3kr4 h SER 154 CO 0.05 0.55 -0.01 -0.08 -1.14 0.00 0.00 176.83 176.21 3kr4 h GLU 155 N 1.04 0.96 -0.55 3.45 4.57 -1.12 -2.12 114.58 120.80 3kr4 h GLU 155 Ca 0.44 -0.29 -0.03 0.00 -1.18 0.00 0.00 59.36 58.30 3kr4 h GLU 155 Cb 0.30 -0.10 -0.03 0.00 -0.16 0.00 0.00 28.75 28.77 3kr4 h GLU 155 CO -0.21 0.95 0.21 0.35 -1.18 0.00 0.00 179.01 179.13 3kr4 h PHE 156 N 0.88 0.81 -0.12 0.92 3.57 -0.64 -2.69 116.94 119.66 3kr4 h PHE 156 Ca 0.16 -0.04 0.00 0.00 3.53 0.00 0.00 57.97 61.62 3kr4 h PHE 156 Cb 0.52 -0.25 0.00 0.00 2.79 0.00 0.00 35.95 39.02 3kr4 h PHE 156 CO 0.03 0.63 0.00 1.28 -2.23 0.00 0.00 178.31 178.02 3kr4 n LEU 157 N -4.33 1.25 -4.60 0.59 4.77 -0.41 -4.49 117.00 109.78 3kr4 n LEU 157 Ca 0.05 -0.52 -0.38 0.00 -0.03 0.00 0.00 56.01 55.12 3kr4 n LEU 157 Cb 0.17 -0.08 0.04 0.00 -2.33 0.00 0.00 43.42 41.22 3kr4 n LEU 157 CO 0.39 0.26 0.51 0.29 -1.33 0.00 0.00 177.39 177.51 3kr4 n LYS 158 N 0.05 0.95 -0.30 3.23 4.76 -0.85 -4.58 118.16 121.42 3kr4 n LYS 158 Ca 0.15 0.36 0.09 0.00 -2.87 0.00 0.00 58.31 56.04 3kr4 n LYS 158 Cb 0.26 -2.11 0.25 0.00 -1.84 0.00 0.00 35.03 31.59 3kr4 n LYS 158 CO 0.00 0.00 0.00 -0.44 -1.37 0.00 0.00 177.40 175.59 3kr4 h ASP 159 N 0.65 0.52 0.34 4.39 3.32 -1.91 -0.87 116.42 122.86 3kr4 h ASP 159 Ca -0.48 0.10 -0.06 0.00 0.02 0.00 0.00 57.03 56.62 3kr4 h ASP 159 Cb 1.36 0.03 -0.01 0.00 0.22 0.00 0.00 39.33 40.93 3kr4 h ASP 159 CO 0.51 0.19 -0.27 -0.33 -1.72 0.00 0.00 179.24 177.62 3kr4 h GLU 160 N 0.60 0.00 0.14 3.56 3.07 -1.95 -0.75 114.58 119.23 3kr4 h GLU 160 Ca 0.49 0.00 -0.19 0.00 -0.50 0.00 0.00 59.36 59.16 3kr4 h GLU 160 Cb 0.75 0.00 0.02 0.00 -0.84 0.00 0.00 28.75 28.68 3kr4 h GLU 160 CO -0.39 0.27 -0.86 -0.97 -1.40 0.00 0.00 179.01 175.66 3kr4 h ASN 161 N 0.00 0.46 0.38 1.42 -1.24 -1.55 -3.38 115.58 111.67 3kr4 h ASN 161 Ca -0.00 -0.95 -0.09 0.00 0.71 0.00 0.00 56.30 55.97 3kr4 h ASN 161 Cb 0.51 -0.15 -0.01 0.00 0.73 0.00 0.00 38.32 39.40 3kr4 h ASN 161 CO 0.03 1.41 -0.41 0.24 -1.29 0.00 0.00 177.43 177.41 3kr4 h MET 162 N -0.38 0.04 0.00 6.67 2.86 -0.80 -2.89 114.93 120.44 3kr4 h MET 162 Ca -0.15 -0.02 0.00 0.00 -2.06 0.00 0.00 59.70 57.47 3kr4 h MET 162 Cb 1.65 -0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.30 3kr4 h MET 162 CO 0.14 0.45 0.00 1.05 1.06 0.00 0.00 176.91 179.61 3kr4 h GLU 163 N 0.04 0.00 0.00 1.72 4.11 -1.11 0.08 114.58 119.42 3kr4 h GLU 163 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.36 59.43 3kr4 h GLU 163 Cb 0.75 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.00 3kr4 h GLU 163 CO 0.06 0.00 0.06 0.87 0.07 0.00 0.00 179.01 180.07 3kr4 h LYS 164 N 0.00 0.00 -6.15 1.06 1.57 -1.70 -3.43 116.57 107.92 3kr4 h LYS 164 Ca 0.00 0.00 -0.56 0.00 -1.87 0.00 0.00 60.65 58.22 3kr4 h LYS 164 Cb 0.37 0.00 -0.09 0.00 0.08 0.00 0.00 32.23 32.58 3kr4 h LYS 164 CO 0.00 0.00 -0.62 -0.06 -0.57 0.00 0.00 179.45 178.20 3kr4 s PHE 165 N -3.76 2.67 0.27 -1.35 0.40 0.02 -5.06 117.98 111.17 3kr4 s PHE 165 Ca -0.03 -0.29 0.05 0.00 -0.60 0.00 0.00 56.93 56.06 3kr4 s PHE 165 Cb 0.08 -1.33 -0.06 0.00 0.51 0.00 0.00 43.02 42.22 3kr4 s PHE 165 CO 0.26 0.54 -0.01 0.54 0.70 0.00 0.00 175.22 177.25 3kr4 s ASN 166 N -3.72 2.32 0.00 1.36 2.20 -1.26 -2.02 114.94 113.81 3kr4 s ASN 166 Ca 0.33 -1.24 0.22 0.00 -0.94 0.00 0.00 52.86 51.23 3kr4 s ASN 166 Cb -0.05 -0.08 0.52 0.00 -2.00 0.00 0.00 41.25 39.64 3kr4 s ASN 166 CO 0.20 -0.46 1.45 0.52 -2.94 0.00 0.00 177.10 175.87 3kr4 n VAL 167 N -0.54 0.63 -1.53 3.54 0.31 -0.30 -4.67 118.33 115.76 3kr4 n VAL 167 Ca -0.05 -0.77 -0.56 0.00 -0.01 0.00 0.00 64.34 62.95 3kr4 n VAL 167 Cb 0.64 0.71 -0.07 0.00 -0.91 0.00 0.00 33.84 34.21 3kr4 n VAL 167 CO 0.00 0.00 0.00 1.17 -1.32 0.00 0.00 176.83 176.68 3kr4 n LYS 168 N 1.37 0.44 -1.67 5.55 4.81 -1.26 -0.37 118.16 127.03 3kr4 n LYS 168 Ca 0.20 0.16 -0.53 0.00 -0.87 0.00 0.00 58.31 57.27 3kr4 n LYS 168 Cb 0.56 -1.71 -0.06 0.00 0.02 0.00 0.00 35.03 33.85 3kr4 n LYS 168 CO 0.00 0.00 0.00 -0.11 1.17 0.00 0.00 177.40 178.46 3kr4 n LEU 169 N 1.89 2.55 0.00 3.14 7.94 -1.26 -0.63 117.00 130.63 3kr4 n LEU 169 Ca 0.19 1.06 0.00 0.00 -1.11 0.00 0.00 56.01 56.15 3kr4 n LEU 169 Cb 0.12 -1.24 0.00 0.00 0.53 0.00 0.00 43.42 42.84 3kr4 n LEU 169 CO 0.61 -0.46 0.00 0.61 -1.11 0.00 0.00 177.39 177.05 3kr4 n GLY 170 N 3.80 2.11 3.75 -3.96 0.00 0.17 -4.96 105.19 106.10 3kr4 n GLY 170 Ca 0.23 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.84 3kr4 n GLY 170 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 3kr4 s THR 171 N -2.37 2.89 0.05 2.61 2.01 0.20 -4.73 115.64 116.30 3kr4 s THR 171 Ca 0.00 0.78 0.01 0.00 0.31 0.00 0.00 61.69 62.79 3kr4 s THR 171 Cb 0.00 -3.50 -0.03 0.00 0.01 0.00 0.00 72.50 68.98 3kr4 s THR 171 CO 0.00 0.14 -0.05 -0.94 -0.69 0.00 0.00 174.62 173.08 3kr4 s SER 172 N 0.11 0.65 0.01 3.53 1.04 -1.26 -0.09 113.70 117.69 3kr4 s SER 172 Ca 0.55 -0.70 0.00 0.00 0.48 0.00 0.00 55.95 56.28 3kr4 s SER 172 Cb -0.39 0.10 -0.01 0.00 0.10 0.00 0.00 66.02 65.81 3kr4 s SER 172 CO 0.44 -0.36 -0.03 -0.54 0.98 0.00 0.00 173.24 173.73 3kr4 s LYS 173 N -2.40 0.24 -0.06 4.02 -0.14 -1.16 -5.02 119.74 115.22 3kr4 s LYS 173 Ca -0.05 -0.38 -0.09 0.00 -1.36 0.00 0.00 55.97 54.10 3kr4 s LYS 173 Cb -0.04 -0.02 0.02 0.00 -1.68 0.00 0.00 37.83 36.11 3kr4 s LYS 173 CO -0.03 -0.01 0.22 -3.38 -0.76 0.00 0.00 175.35 171.39 3kr4 s HIS 174 N -0.83 -0.18 -0.00 3.18 -3.43 -1.26 -1.64 115.29 111.14 3kr4 s HIS 174 Ca -0.08 0.41 0.05 0.00 -0.80 0.00 0.00 55.06 54.64 3kr4 s HIS 174 Cb -0.06 0.06 -0.01 0.00 -1.43 0.00 0.00 32.58 31.14 3kr4 s HIS 174 CO -0.00 -0.19 -0.16 -0.06 -2.00 0.00 0.00 174.74 172.33 3kr4 s PHE 175 N -0.37 1.41 0.14 0.38 0.40 -0.36 -4.95 117.98 114.63 3kr4 s PHE 175 Ca -0.05 -0.28 -0.14 0.00 -0.60 0.00 0.00 56.93 55.86 3kr4 s PHE 175 Cb -0.03 -0.89 -0.07 0.00 0.51 0.00 0.00 43.02 42.54 3kr4 s PHE 175 CO 0.01 -0.01 0.54 0.71 0.70 0.00 0.00 175.22 177.17 3kr4 s TYR 176 N -0.46 3.62 0.17 0.36 1.51 -1.26 -1.05 117.35 120.23 3kr4 s TYR 176 Ca 0.06 1.05 -0.24 0.00 -1.01 0.00 0.00 57.07 56.93 3kr4 s TYR 176 Cb -0.06 -2.36 0.06 0.00 -0.11 0.00 0.00 41.96 39.48 3kr4 s TYR 176 CO -0.00 0.45 0.77 0.00 -1.11 0.00 0.00 175.55 175.66 3kr4 s MET 177 N -1.89 1.34 -0.04 -0.62 0.23 -0.50 -5.00 119.30 112.82 3kr4 s MET 177 Ca 0.37 -0.65 -0.19 0.00 -1.03 0.00 0.00 55.69 54.18 3kr4 s MET 177 Cb -0.15 0.52 -0.05 0.00 -1.53 0.00 0.00 34.83 33.61 3kr4 s MET 177 CO 0.19 -0.60 0.55 -0.06 -2.03 0.00 0.00 175.02 173.06 3kr4 s PHE 178 N -3.58 3.63 0.00 3.16 0.08 -1.26 -0.91 117.98 119.10 3kr4 s PHE 178 Ca 0.08 1.09 0.00 0.00 0.12 0.00 0.00 56.93 58.21 3kr4 s PHE 178 Cb -0.03 -2.57 0.00 0.00 -0.57 0.00 0.00 43.02 39.86 3kr4 s PHE 178 CO -0.02 0.32 0.00 0.27 -0.10 0.00 0.00 175.22 175.69 3kr4 n ASN 179 N 2.95 0.00 0.23 1.36 6.94 -0.04 -4.78 115.26 121.92 3kr4 n ASN 179 Ca -0.07 -0.71 0.12 0.00 -0.02 0.00 0.00 54.58 53.89 3kr4 n ASN 179 Cb 0.51 0.00 0.73 0.00 -2.36 0.00 0.00 39.78 38.67 3kr4 n ASN 179 CO 0.00 0.00 0.00 0.44 -1.03 0.00 0.00 177.26 176.67 3kr4 h ASP 180 N 0.00 0.00 -0.40 0.53 3.32 -1.90 -1.44 116.42 116.53 3kr4 h ASP 180 Ca 0.00 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.05 3kr4 h ASP 180 Cb 0.00 0.00 0.00 0.00 0.22 0.00 0.00 39.33 39.55 3kr4 h ASP 180 CO 0.00 0.00 0.00 0.59 -1.72 0.00 0.00 179.24 178.11 3kr4 n ASN 181 N -4.28 2.62 -0.01 6.45 3.02 -1.26 -4.89 115.26 116.91 3kr4 n ASN 181 Ca -0.01 -1.93 -0.00 0.00 -0.03 0.00 0.00 54.58 52.61 3kr4 n ASN 181 Cb 0.17 -0.26 -0.00 0.00 -0.61 0.00 0.00 39.78 39.08 3kr4 n ASN 181 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 3kr4 n LYS 182 N 0.93 -0.42 -3.27 3.52 4.76 -0.54 -5.01 118.16 118.13 3kr4 n LYS 182 Ca 0.17 0.12 -0.35 0.00 -2.87 0.00 0.00 58.31 55.38 3kr4 n LYS 182 Cb 0.44 -3.44 -0.06 0.00 -1.84 0.00 0.00 35.03 30.14 3kr4 n LYS 182 CO 0.00 0.00 0.00 1.21 -1.37 0.00 0.00 177.40 177.24 3kr4 s ASN 183 N -2.02 6.87 -0.20 4.39 2.47 -1.26 -4.77 114.94 120.42 3kr4 s ASN 183 Ca 0.00 1.18 -0.29 0.00 0.42 0.00 0.00 52.86 54.17 3kr4 s ASN 183 Cb 0.00 -2.33 0.00 0.00 -1.45 0.00 0.00 41.25 37.48 3kr4 s ASN 183 CO 0.00 0.05 1.02 -0.55 -3.72 0.00 0.00 177.10 173.90 3kr4 s SER 184 N -1.78 7.12 0.15 -4.21 0.15 -1.26 -0.87 113.70 113.01 3kr4 s SER 184 Ca 0.41 1.40 0.07 0.00 0.70 0.00 0.00 55.95 58.53 3kr4 s SER 184 Cb -0.15 -2.54 -0.04 0.00 -1.71 0.00 0.00 66.02 61.58 3kr4 s SER 184 CO 0.20 -0.61 -0.15 0.68 1.20 0.00 0.00 173.24 174.55 3kr4 s VAL 185 N 2.91 1.54 -0.05 4.45 -7.23 -0.09 -4.48 120.40 117.45 3kr4 s VAL 185 Ca 0.45 -1.89 0.05 0.00 -1.81 0.00 0.00 61.98 58.78 3kr4 s VAL 185 Cb -0.16 -1.74 -0.02 0.00 0.56 0.00 0.00 36.38 35.02 3kr4 s VAL 185 CO 0.09 -0.44 -0.20 0.00 -0.31 0.00 0.00 175.10 174.24 3kr4 s ALA 186 N -2.33 2.39 -0.04 1.32 0.00 0.11 -1.41 121.76 121.80 3kr4 s ALA 186 Ca 0.14 -1.03 0.02 0.00 0.00 0.00 0.00 51.96 51.10 3kr4 s ALA 186 Cb -0.04 -0.80 0.01 0.00 0.00 0.00 0.00 23.12 22.29 3kr4 s ALA 186 CO 0.05 0.48 -0.09 0.08 0.00 0.00 0.00 175.76 176.27 3kr4 s VAL 187 N -0.42 0.83 0.00 0.00 1.01 -0.22 0.04 120.40 121.65 3kr4 s VAL 187 Ca 0.04 -0.35 0.00 0.00 0.00 0.00 0.00 61.98 61.67 3kr4 s VAL 187 Cb -0.12 -0.76 0.00 0.00 0.00 0.00 0.00 36.38 35.50 3kr4 s VAL 187 CO 0.02 0.27 0.00 0.61 0.00 0.00 0.00 175.10 176.00 3kr4 n GLY 188 N 3.53 2.81 3.31 4.51 0.00 0.37 -1.22 105.19 118.50 3kr4 n GLY 188 Ca -0.21 -0.74 -0.12 0.00 0.00 0.00 0.00 46.02 44.96 3kr4 n GLY 188 CO 0.00 0.00 0.00 -2.52 0.00 0.00 0.00 173.32 170.80 3kr4 s TYR 189 N -2.87 -0.23 -0.11 1.61 1.13 -0.65 -1.05 117.35 115.19 3kr4 s TYR 189 Ca 0.00 0.09 0.04 0.00 -1.41 0.00 0.00 57.07 55.79 3kr4 s TYR 189 Cb 0.00 0.22 0.00 0.00 -1.10 0.00 0.00 41.96 41.08 3kr4 s TYR 189 CO 0.00 -0.60 -0.23 0.08 -2.51 0.00 0.00 175.55 172.29 3kr4 s VAL 190 N -2.90 2.01 0.16 -3.49 1.01 -0.31 -2.98 120.40 113.90 3kr4 s VAL 190 Ca -0.03 -0.98 -0.30 0.00 0.00 0.00 0.00 61.98 60.67 3kr4 s VAL 190 Cb 0.00 -1.75 -0.08 0.00 0.00 0.00 0.00 36.38 34.55 3kr4 s VAL 190 CO -0.05 0.55 1.25 -0.83 0.00 0.00 0.00 175.10 176.01 3kr4 s GLY 191 N 0.45 2.49 -0.13 4.51 0.00 0.87 -2.64 107.32 112.88 3kr4 s GLY 191 Ca -0.16 0.99 0.15 0.00 0.00 0.00 0.00 44.72 45.70 3kr4 s GLY 191 CO 0.07 2.00 1.31 0.00 0.00 0.00 0.00 173.10 176.48 3kr4 n GLY 193 N -0.49 -0.32 0.00 0.00 0.00 0.51 -4.50 105.19 100.39 3kr4 n GLY 193 Ca 0.17 -1.06 0.00 0.00 0.00 0.00 0.00 46.02 45.13 3kr4 n GLY 193 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3kr4 n SER 194 N -0.01 1.13 -4.72 1.61 3.41 -1.26 -1.10 113.62 112.69 3kr4 n SER 194 Ca 0.00 -1.51 -0.36 0.00 -0.26 0.00 0.00 58.87 56.73 3kr4 n SER 194 Cb 0.00 0.00 -0.08 0.00 -0.26 0.00 0.00 64.21 63.87 3kr4 n SER 194 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 3kr4 s VAL 195 N -0.51 5.33 0.17 -3.33 1.01 -1.26 -1.92 120.40 119.88 3kr4 s VAL 195 Ca 0.00 0.43 -0.14 0.00 0.00 0.00 0.00 61.98 62.27 3kr4 s VAL 195 Cb 0.00 -3.59 0.06 0.00 0.00 0.00 0.00 36.38 32.85 3kr4 s VAL 195 CO 0.00 0.39 1.82 0.00 0.00 0.00 0.00 175.10 177.30 3kr4 h ALA 196 N 6.80 0.63 -2.95 5.51 0.00 -1.94 -3.40 119.26 123.91 3kr4 h ALA 196 Ca -0.40 -0.01 -0.64 0.00 0.00 0.00 0.00 54.91 53.85 3kr4 h ALA 196 Cb 1.16 -0.15 -0.18 0.00 0.00 0.00 0.00 17.79 18.62 3kr4 h ALA 196 CO 0.75 0.01 -0.54 0.16 0.00 0.00 0.00 179.25 179.63 3kr4 s ASP 197 N -5.59 5.84 0.20 0.00 1.47 -1.26 -4.50 116.67 112.83 3kr4 s ASP 197 Ca -0.13 -0.03 -0.21 0.00 1.18 0.00 0.00 52.55 53.36 3kr4 s ASP 197 Cb 0.13 -2.07 -0.08 0.00 -0.34 0.00 0.00 42.92 40.55 3kr4 s ASP 197 CO 0.74 -0.02 0.73 -0.76 0.68 0.00 0.00 175.17 176.54 3kr4 s LEU 198 N 1.57 4.41 0.67 2.11 1.43 -1.26 -5.07 118.68 122.53 3kr4 s LEU 198 Ca 0.07 1.46 -0.09 0.00 -1.03 0.00 0.00 54.13 54.54 3kr4 s LEU 198 Cb -0.15 -3.49 0.02 0.00 0.03 0.00 0.00 46.19 42.60 3kr4 s LEU 198 CO 0.08 0.08 1.02 -0.94 0.23 0.00 0.00 176.35 176.82 3kr4 s SER 199 N -1.51 5.32 0.32 2.29 1.04 -1.26 -4.85 113.70 115.05 3kr4 s SER 199 Ca 0.41 0.84 0.02 0.00 0.48 0.00 0.00 55.95 57.70 3kr4 s SER 199 Cb -0.18 -1.66 0.58 0.00 0.10 0.00 0.00 66.02 64.85 3kr4 s SER 199 CO 0.22 -1.32 1.94 1.05 0.98 0.00 0.00 173.24 176.11 3kr4 h GLU 200 N -0.50 0.93 -0.52 4.02 -0.00 -1.97 -0.06 114.58 116.47 3kr4 h GLU 200 Ca -0.45 -0.06 -0.09 0.00 -0.00 0.00 0.00 59.36 58.76 3kr4 h GLU 200 Cb 1.27 -0.21 -0.02 0.00 -0.00 0.00 0.00 28.75 29.79 3kr4 h GLU 200 CO 0.62 0.62 -0.04 0.00 -0.00 0.00 0.00 179.01 180.21 3kr4 h ALA 201 N 1.54 0.94 -0.20 1.06 0.00 -1.93 -0.18 119.26 120.49 3kr4 h ALA 201 Ca 0.34 -0.31 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 3kr4 h ALA 201 Cb 0.12 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.70 3kr4 h ALA 201 CO -0.11 0.63 0.09 -0.44 0.00 0.00 0.00 179.25 179.42 3kr4 h ASP 202 N 0.84 0.26 -0.88 0.00 3.32 -1.71 -2.45 116.42 115.80 3kr4 h ASP 202 Ca 0.15 -0.14 0.01 0.00 0.02 0.00 0.00 57.03 57.07 3kr4 h ASP 202 Cb 0.55 -0.07 -0.04 0.00 0.22 0.00 0.00 39.33 39.99 3kr4 h ASP 202 CO 0.03 0.33 0.58 -0.03 -1.72 0.00 0.00 179.24 178.43 3kr4 h MET 203 N 0.18 1.16 -0.55 3.56 4.05 -0.93 -0.96 114.93 121.44 3kr4 h MET 203 Ca 0.07 -0.07 -0.02 0.00 -0.28 0.00 0.00 59.70 59.39 3kr4 h MET 203 Cb 0.14 -0.26 -0.03 0.00 -0.80 0.00 0.00 31.60 30.65 3kr4 h MET 203 CO -0.01 0.77 0.25 0.87 0.23 0.00 0.00 176.91 179.03 3kr4 h LYS 204 N 1.20 0.78 -0.35 0.39 1.57 -0.86 -0.44 116.57 118.87 3kr4 h LYS 204 Ca 0.32 -0.10 -0.13 0.00 -1.87 0.00 0.00 60.65 58.87 3kr4 h LYS 204 Cb -0.13 -0.15 -0.01 0.00 0.08 0.00 0.00 32.23 32.02 3kr4 h LYS 204 CO -0.07 0.62 -0.31 0.00 -0.57 0.00 0.00 179.45 179.12 3kr4 h ARG 205 N 0.78 0.75 0.00 3.15 3.08 -0.79 -0.66 114.38 120.69 3kr4 h ARG 205 Ca 0.19 -0.34 -0.06 0.00 0.07 0.00 0.00 59.98 59.84 3kr4 h ARG 205 Cb 0.10 -0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.13 3kr4 h ARG 205 CO -0.02 0.96 -0.28 0.28 -1.07 0.00 0.00 179.97 179.84 3kr4 h VAL 206 N 0.64 0.86 0.15 2.04 2.07 -0.75 -2.47 116.25 118.79 3kr4 h VAL 206 Ca 0.07 -1.10 -0.20 0.00 0.82 0.00 0.00 66.70 66.29 3kr4 h VAL 206 Cb 0.84 1.66 0.02 0.00 -1.52 0.00 0.00 31.29 32.29 3kr4 h VAL 206 CO 0.07 0.27 -0.88 0.58 0.02 0.00 0.00 177.57 177.64 3kr4 h VAL 207 N 0.00 1.49 -0.88 2.57 2.07 -0.68 -3.09 116.25 117.73 3kr4 h VAL 207 Ca -0.00 -2.55 0.04 0.00 0.82 0.00 0.00 66.70 65.00 3kr4 h VAL 207 Cb 0.64 3.19 -0.05 0.00 -1.52 0.00 0.00 31.29 33.55 3kr4 h VAL 207 CO 0.04 0.73 0.58 -0.07 0.02 0.00 0.00 177.57 178.86 3kr4 h LEU 208 N -0.32 0.95 -0.79 2.57 4.07 -1.04 0.14 115.31 120.90 3kr4 h LEU 208 Ca -0.15 -0.01 -0.10 0.00 0.08 0.00 0.00 57.88 57.70 3kr4 h LEU 208 Cb 1.70 -0.22 -0.02 0.00 1.08 0.00 0.00 40.66 43.20 3kr4 h LEU 208 CO 0.17 0.65 -0.16 -1.28 -1.08 0.00 0.00 178.44 176.74 3kr4 h SER 209 N 1.10 0.75 -0.30 -0.43 0.87 -1.53 -0.95 113.55 113.05 3kr4 h SER 209 Ca 0.35 -0.24 -0.09 0.00 -1.23 0.00 0.00 61.79 60.58 3kr4 h SER 209 Cb 0.02 -0.20 -0.01 0.00 -0.44 0.00 0.00 62.40 61.77 3kr4 h SER 209 CO -0.10 0.91 -0.17 0.25 -0.53 0.00 0.00 176.83 177.19 3kr4 h LEU 210 N 0.67 0.66 -1.25 2.23 5.85 -1.13 -3.05 115.31 119.30 3kr4 h LEU 210 Ca 0.11 -0.42 -0.02 0.00 0.84 0.00 0.00 57.88 58.39 3kr4 h LEU 210 Cb 0.64 -0.18 -0.03 0.00 0.37 0.00 0.00 40.66 41.46 3kr4 h LEU 210 CO 0.04 0.94 0.29 0.58 -0.34 0.00 0.00 178.44 179.95 3kr4 h VAL 211 N 0.39 1.19 -0.94 1.05 2.07 -0.57 -1.48 116.25 117.96 3kr4 h VAL 211 Ca 0.06 -0.51 0.09 0.00 0.82 0.00 0.00 66.70 67.16 3kr4 h VAL 211 Cb 0.70 0.44 -0.07 0.00 -1.52 0.00 0.00 31.29 30.84 3kr4 h VAL 211 CO 0.05 0.22 0.58 0.74 0.02 0.00 0.00 177.57 179.18 3kr4 h THR 212 N 0.81 0.98 -0.35 2.57 2.02 -1.07 0.18 112.91 118.05 3kr4 h THR 212 Ca 0.20 -0.34 -0.15 0.00 0.77 0.00 0.00 66.41 66.89 3kr4 h THR 212 Cb 0.07 -0.10 -0.01 0.00 -1.74 0.00 0.00 68.15 66.37 3kr4 h THR 212 CO -0.03 0.18 -0.38 0.24 0.37 0.00 0.00 175.52 175.90 3kr4 h MET 213 N 1.00 0.84 -0.40 6.66 2.07 -1.29 -2.46 114.93 121.35 3kr4 h MET 213 Ca 0.44 -0.43 -0.10 0.00 -2.07 0.00 0.00 59.70 57.54 3kr4 h MET 213 Cb 0.32 0.01 -0.02 0.00 -1.87 0.00 0.00 31.60 30.04 3kr4 h MET 213 CO -0.22 1.07 -0.15 -0.07 1.07 0.00 0.00 176.91 178.62 3kr4 h LEU 214 N 0.69 0.72 -1.45 1.22 3.38 -0.25 -2.33 115.31 117.29 3kr4 h LEU 214 Ca 0.06 -0.22 -0.05 0.00 0.09 0.00 0.00 57.88 57.76 3kr4 h LEU 214 Cb 0.95 -0.19 -0.01 0.00 0.09 0.00 0.00 40.66 41.50 3kr4 h LEU 214 CO 0.09 0.88 -0.22 0.45 0.09 0.00 0.00 178.44 179.73 3kr4 h HIS 215 N 0.65 0.00 -2.25 1.13 3.86 -0.55 -3.27 115.15 114.73 3kr4 h HIS 215 Ca 0.11 0.00 -0.62 0.00 -1.16 0.00 0.00 60.37 58.70 3kr4 h HIS 215 Cb 0.62 0.00 -0.40 0.00 1.06 0.00 0.00 27.41 28.69 3kr4 h HIS 215 CO 0.03 0.22 -0.42 -0.25 0.86 0.00 0.00 177.93 178.37 3kr4 n ASP 216 N -3.59 4.90 0.00 2.45 8.00 -0.88 -4.93 116.55 122.49 3kr4 n ASP 216 Ca -0.01 -3.69 0.00 0.00 0.71 0.00 0.00 54.79 51.80 3kr4 n ASP 216 Cb 0.36 -0.64 0.00 0.00 -0.02 0.00 0.00 41.12 40.82 3kr4 n ASP 216 CO 0.00 0.00 0.00 0.59 -0.39 0.00 0.00 177.20 177.40 3kr4 n ASN 217 N -0.24 0.00 -4.62 -2.24 3.02 -1.18 -4.90 115.26 105.09 3kr4 n ASN 217 Ca 0.34 0.00 -0.43 0.00 -0.03 0.00 0.00 54.58 54.46 3kr4 n ASN 217 Cb 0.38 0.00 -0.03 0.00 -0.61 0.00 0.00 39.78 39.53 3kr4 n ASN 217 CO 0.00 0.00 0.00 -1.59 -2.62 0.00 0.00 177.26 173.05 3kr4 s LYS 218 N 0.00 3.69 -0.02 3.52 -2.85 -1.26 -4.87 119.74 117.95 3kr4 s LYS 218 Ca 0.00 1.70 -0.03 0.00 -1.00 0.00 0.00 55.97 56.63 3kr4 s LYS 218 Cb 0.00 -4.09 0.00 0.00 -2.06 0.00 0.00 37.83 31.68 3kr4 s LYS 218 CO 0.00 -1.43 0.08 -0.51 0.10 0.00 0.00 175.35 173.59 3kr4 s LEU 219 N 5.67 1.73 0.11 2.77 1.43 -1.26 -5.03 118.68 124.10 3kr4 s LEU 219 Ca 0.76 -0.00 0.22 0.00 -1.03 0.00 0.00 54.13 54.07 3kr4 s LEU 219 Cb -0.26 0.34 -0.12 0.00 0.03 0.00 0.00 46.19 46.18 3kr4 s LEU 219 CO 0.31 -0.14 0.82 -1.54 0.23 0.00 0.00 176.35 176.04 3kr4 n SER 220 N 2.50 0.58 -3.81 2.29 3.41 -1.26 -3.82 113.62 113.52 3kr4 n SER 220 Ca -0.16 0.23 -0.13 0.00 -0.26 0.00 0.00 58.87 58.55 3kr4 n SER 220 Cb 0.58 0.87 -0.14 0.00 -0.26 0.00 0.00 64.21 65.27 3kr4 n SER 220 CO 0.00 0.00 0.00 -0.75 -0.16 0.00 0.00 175.04 174.13 3kr4 s LYS 221 N -3.33 0.10 -0.06 4.33 2.20 -1.26 -0.28 119.74 121.44 3kr4 s LYS 221 Ca -0.03 0.21 0.03 0.00 -0.36 0.00 0.00 55.97 55.82 3kr4 s LYS 221 Cb 0.11 -0.03 -0.02 0.00 -1.51 0.00 0.00 37.83 36.37 3kr4 s LYS 221 CO 0.83 -0.07 -0.15 -1.17 -0.36 0.00 0.00 175.35 174.43 3kr4 s LEU 222 N 0.45 2.69 -0.08 5.43 2.96 -0.82 -1.36 118.68 127.94 3kr4 s LEU 222 Ca -0.03 -0.23 0.03 0.00 -0.22 0.00 0.00 54.13 53.67 3kr4 s LEU 222 Cb -0.05 -1.55 0.01 0.00 0.50 0.00 0.00 46.19 45.10 3kr4 s LEU 222 CO -0.02 0.32 -0.17 -0.89 -1.32 0.00 0.00 176.35 174.27 3kr4 s THR 223 N -0.56 1.48 -0.17 3.68 2.01 0.51 -0.24 115.64 122.35 3kr4 s THR 223 Ca 0.08 -0.68 0.00 0.00 0.31 0.00 0.00 61.69 61.40 3kr4 s THR 223 Cb -0.11 -1.32 0.01 0.00 0.01 0.00 0.00 72.50 71.08 3kr4 s THR 223 CO 0.01 0.43 -0.16 -0.69 -0.69 0.00 0.00 174.62 173.52 3kr4 s VAL 224 N 0.57 2.49 -0.33 3.82 1.01 -0.18 -0.13 120.40 127.65 3kr4 s VAL 224 Ca -0.16 -0.82 -0.08 0.00 0.00 0.00 0.00 61.98 60.93 3kr4 s VAL 224 Cb -0.17 -2.05 0.02 0.00 0.00 0.00 0.00 36.38 34.18 3kr4 s VAL 224 CO 0.05 0.51 0.13 -0.69 0.00 0.00 0.00 175.10 175.11 3kr4 s VAL 225 N 1.05 4.19 -0.51 2.92 1.01 0.31 -0.55 120.40 128.82 3kr4 s VAL 225 Ca -0.01 -0.78 -0.28 0.00 0.00 0.00 0.00 61.98 60.91 3kr4 s VAL 225 Cb -0.15 -3.24 0.03 0.00 0.00 0.00 0.00 36.38 33.02 3kr4 s VAL 225 CO -0.05 -0.05 1.13 -0.36 0.00 0.00 0.00 175.10 175.77 3kr4 s PHE 226 N 1.51 2.76 -0.35 5.22 0.40 -0.04 -0.60 117.98 126.89 3kr4 s PHE 226 Ca 0.02 0.58 0.07 0.00 -0.60 0.00 0.00 56.93 57.00 3kr4 s PHE 226 Cb -0.18 -4.42 0.56 0.00 0.51 0.00 0.00 43.02 39.49 3kr4 s PHE 226 CO 0.04 -1.35 1.62 0.39 0.70 0.00 0.00 175.22 176.63 3kr4 n GLU 227 N 7.94 1.97 -4.36 0.44 1.02 -0.19 -4.67 120.64 122.80 3kr4 n GLU 227 Ca 0.10 -3.14 -0.18 0.00 -0.02 0.00 0.00 57.16 53.92 3kr4 n GLU 227 Cb 0.49 -1.94 -0.10 0.00 -0.02 0.00 0.00 31.44 29.86 3kr4 n GLU 227 CO 0.00 0.00 0.00 0.96 1.18 0.00 0.00 177.13 179.27 3kr4 s ILE 228 N -3.28 1.30 -0.02 -3.67 -4.36 -1.24 -4.52 121.20 105.41 3kr4 s ILE 228 Ca 0.49 -2.08 -0.13 0.00 -0.26 0.00 0.00 60.65 58.67 3kr4 s ILE 228 Cb 0.43 -2.31 -0.05 0.00 1.25 0.00 0.00 42.46 41.78 3kr4 s ILE 228 CO 0.03 -0.38 0.35 0.20 0.24 0.00 0.00 174.94 175.39 3kr4 s ASN 229 N -3.34 6.72 -0.15 4.36 0.01 -1.26 -5.01 114.94 116.27 3kr4 s ASN 229 Ca 0.27 0.86 -0.09 0.00 -0.71 0.00 0.00 52.86 53.19 3kr4 s ASN 229 Cb 0.04 -2.21 0.05 0.00 0.41 0.00 0.00 41.25 39.54 3kr4 s ASN 229 CO 0.09 0.34 0.37 -0.69 -1.51 0.00 0.00 177.10 175.70 3kr4 s VAL 230 N -1.07 -0.02 1.01 1.60 1.01 -1.26 -4.70 120.40 116.96 3kr4 s VAL 230 Ca 0.22 0.08 -0.16 0.00 0.00 0.00 0.00 61.98 62.12 3kr4 s VAL 230 Cb -0.16 -0.55 0.20 0.00 0.00 0.00 0.00 36.38 35.88 3kr4 s VAL 230 CO 0.12 0.03 1.22 1.51 0.00 0.00 0.00 175.10 177.98 3kr4 s ASP 231 N 1.08 2.67 0.22 3.32 3.84 -1.26 -4.79 116.67 121.75 3kr4 s ASP 231 Ca -0.07 0.54 -0.08 0.00 -0.00 0.00 0.00 52.55 52.93 3kr4 s ASP 231 Cb -0.07 -0.77 0.27 0.00 -1.38 0.00 0.00 42.92 40.97 3kr4 s ASP 231 CO -0.09 -3.03 1.81 0.11 -0.00 0.00 0.00 175.17 173.97 3kr4 h LYS 232 N -1.84 0.71 -0.32 2.11 1.57 -1.99 -1.11 116.57 115.70 3kr4 h LYS 232 Ca -0.46 -0.04 -0.11 0.00 -1.87 0.00 0.00 60.65 58.17 3kr4 h LYS 232 Cb 1.28 -0.16 -0.01 0.00 0.08 0.00 0.00 32.23 33.41 3kr4 h LYS 232 CO 0.43 0.47 -0.25 -0.91 -0.57 0.00 0.00 179.45 178.63 3kr4 h ASN 233 N 0.73 0.65 0.34 0.86 2.35 -1.93 -1.53 115.58 117.06 3kr4 h ASN 233 Ca 0.32 -0.23 -0.20 0.00 -0.55 0.00 0.00 56.30 55.64 3kr4 h ASN 233 Cb 0.20 -0.18 -0.00 0.00 0.05 0.00 0.00 38.32 38.39 3kr4 h ASN 233 CO -0.19 0.88 -0.83 0.25 -1.65 0.00 0.00 177.43 175.90 3kr4 h LEU 234 N 0.56 0.46 -0.11 1.61 5.85 -1.85 -0.84 115.31 120.99 3kr4 h LEU 234 Ca 0.08 -0.33 0.02 0.00 0.84 0.00 0.00 57.88 58.48 3kr4 h LEU 234 Cb 0.72 -0.14 -0.02 0.00 0.37 0.00 0.00 40.66 41.60 3kr4 h LEU 234 CO 0.06 1.10 -0.00 0.15 -0.34 0.00 0.00 178.44 179.40 3kr4 h PHE 235 N 0.23 -0.01 -0.69 1.25 3.57 -1.09 0.11 116.94 120.31 3kr4 h PHE 235 Ca -0.05 0.01 0.02 0.00 3.53 0.00 0.00 57.97 61.48 3kr4 h PHE 235 Cb 1.43 0.02 -0.04 0.00 2.79 0.00 0.00 35.95 40.15 3kr4 h PHE 235 CO 0.05 -0.02 0.44 -0.09 -2.23 0.00 0.00 178.31 176.46 3kr4 h ARG 236 N 0.03 0.86 -0.91 1.11 2.43 -1.19 -1.93 114.38 114.78 3kr4 h ARG 236 Ca 0.05 -0.05 0.09 0.00 -0.81 0.00 0.00 59.98 59.25 3kr4 h ARG 236 Cb 0.06 -0.19 -0.07 0.00 -0.42 0.00 0.00 29.97 29.35 3kr4 h ARG 236 CO -0.09 0.57 0.56 0.35 -1.51 0.00 0.00 179.97 179.84 3kr4 h PHE 237 N 0.88 1.02 -0.14 2.20 3.57 -0.84 0.16 116.94 123.78 3kr4 h PHE 237 Ca 0.27 0.03 0.01 0.00 3.53 0.00 0.00 57.97 61.81 3kr4 h PHE 237 Cb -0.03 -0.32 -0.02 0.00 2.79 0.00 0.00 35.95 38.37 3kr4 h PHE 237 CO -0.04 0.46 0.04 0.35 -2.23 0.00 0.00 178.31 176.90 3kr4 h PHE 238 N 0.96 0.07 -0.10 0.41 3.57 -0.03 -0.45 116.94 121.37 3kr4 h PHE 238 Ca 0.42 0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.92 3kr4 h PHE 238 Cb 0.30 -0.01 -0.00 0.00 2.79 0.00 0.00 35.95 39.03 3kr4 h PHE 238 CO -0.03 0.03 0.05 -0.07 -2.23 0.00 0.00 178.31 176.06 3kr4 h LEU 239 N 0.10 0.13 -0.76 0.59 4.07 -0.90 0.34 115.31 118.89 3kr4 h LEU 239 Ca 0.06 -0.13 0.00 0.00 0.08 0.00 0.00 57.88 57.89 3kr4 h LEU 239 Cb 0.04 -0.03 -0.04 0.00 1.08 0.00 0.00 40.66 41.71 3kr4 h LEU 239 CO -0.07 0.23 0.49 -0.33 -1.08 0.00 0.00 178.44 177.68 3kr4 h GLU 240 N 0.03 1.01 -0.20 1.13 5.08 -0.54 -0.62 114.58 120.47 3kr4 h GLU 240 Ca 0.03 -0.07 -0.05 0.00 -1.00 0.00 0.00 59.36 58.27 3kr4 h GLU 240 Cb 0.13 -0.22 -0.01 0.00 0.50 0.00 0.00 28.75 29.15 3kr4 h GLU 240 CO -0.00 0.68 -0.08 1.15 -1.00 0.00 0.00 179.01 179.76 3kr4 h THR 241 N 1.04 1.30 0.05 1.13 2.02 -0.99 -1.24 112.91 116.22 3kr4 h THR 241 Ca 0.28 -1.11 0.02 0.00 0.77 0.00 0.00 66.41 66.38 3kr4 h THR 241 Cb -0.10 1.61 -0.04 0.00 -1.74 0.00 0.00 68.15 67.88 3kr4 h THR 241 CO -0.06 0.34 -0.25 0.25 0.37 0.00 0.00 175.52 176.16 3kr4 h LEU 242 N 0.11 -0.74 -0.56 2.58 5.85 -0.67 0.17 115.31 122.05 3kr4 h LEU 242 Ca 0.05 0.09 0.06 0.00 0.84 0.00 0.00 57.88 58.93 3kr4 h LEU 242 Cb 0.55 0.29 -0.06 0.00 0.37 0.00 0.00 40.66 41.82 3kr4 h LEU 242 CO 0.03 -0.33 0.26 -0.26 -0.34 0.00 0.00 178.44 177.79 3kr4 h PHE 243 N -0.42 0.46 -0.15 1.25 0.04 -1.07 0.15 116.94 117.20 3kr4 h PHE 243 Ca 0.05 0.02 -0.09 0.00 2.80 0.00 0.00 57.97 60.75 3kr4 h PHE 243 Cb 0.48 -0.13 -0.00 0.00 2.20 0.00 0.00 35.95 38.51 3kr4 h PHE 243 CO -0.26 0.19 -0.25 -0.92 -0.60 0.00 0.00 178.31 176.46 3kr4 h TYR 244 N 0.48 0.55 0.00 -0.55 3.20 -0.92 -2.06 116.97 117.68 3kr4 h TYR 244 Ca 0.26 -0.19 -0.09 0.00 3.14 0.00 0.00 58.73 61.85 3kr4 h TYR 244 Cb 0.23 -0.11 -0.01 0.00 1.54 0.00 0.00 36.73 38.38 3kr4 h TYR 244 CO -0.12 0.88 -0.45 0.93 -1.64 0.00 0.00 178.16 177.76 3kr4 h GLU 245 N 0.06 0.00 0.06 1.82 4.39 -0.50 -3.16 114.58 117.25 3kr4 h GLU 245 Ca 0.01 0.00 -0.28 0.00 0.34 0.00 0.00 59.36 59.43 3kr4 h GLU 245 Cb 0.83 0.00 0.02 0.00 -0.10 0.00 0.00 28.75 29.51 3kr4 h GLU 245 CO 0.06 0.45 -1.13 -0.92 -1.16 0.00 0.00 179.01 176.30 3kr4 h TYR 246 N 0.00 0.94 -3.06 4.33 3.20 -0.92 -3.44 116.97 118.02 3kr4 h TYR 246 Ca -0.00 -0.56 -0.53 0.00 3.14 0.00 0.00 58.73 60.78 3kr4 h TYR 246 Cb 0.83 -0.09 0.06 0.00 1.54 0.00 0.00 36.73 39.07 3kr4 h TYR 246 CO 0.00 1.40 0.89 1.41 -1.64 0.00 0.00 178.16 180.22 3kr4 s MET 247 N -3.13 4.17 -0.03 1.82 1.75 -0.78 -5.01 119.30 118.09 3kr4 s MET 247 Ca -0.09 2.48 0.06 0.00 -1.25 0.00 0.00 55.69 56.90 3kr4 s MET 247 Cb 0.07 -3.08 -0.02 0.00 2.84 0.00 0.00 34.83 34.63 3kr4 s MET 247 CO 0.92 -0.61 -0.22 0.95 -0.65 0.00 0.00 175.02 175.40 3kr4 s THR 248 N 0.55 2.41 -0.50 10.11 -4.23 -1.26 -4.95 115.64 117.76 3kr4 s THR 248 Ca 0.67 -0.97 -0.18 0.00 -1.18 0.00 0.00 61.69 60.02 3kr4 s THR 248 Cb -0.46 -1.88 0.06 0.00 1.34 0.00 0.00 72.50 71.57 3kr4 s THR 248 CO 0.39 0.58 0.57 -0.62 -0.54 0.00 0.00 174.62 175.01 3kr4 s ASP 249 N -0.62 6.20 -0.12 3.99 -1.08 -1.26 -4.89 116.67 118.89 3kr4 s ASP 249 Ca 0.10 -1.05 0.14 0.00 -0.52 0.00 0.00 52.55 51.22 3kr4 s ASP 249 Cb -0.10 -2.26 0.44 0.00 -1.46 0.00 0.00 42.92 39.54 3kr4 s ASP 249 CO -0.00 -0.84 1.36 -0.62 0.52 0.00 0.00 175.17 175.58 3kr4 n GLU 250 N 5.93 2.89 -0.22 4.34 1.02 -1.26 -4.72 120.64 128.62 3kr4 n GLU 250 Ca -0.08 -2.56 0.19 0.00 -0.02 0.00 0.00 57.16 54.70 3kr4 n GLU 250 Cb 0.45 -1.64 0.53 0.00 -0.02 0.00 0.00 31.44 30.77 3kr4 n GLU 250 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3kr4 h ARG 251 N 1.82 0.35 -0.52 3.49 3.08 -1.98 -2.06 114.38 118.56 3kr4 h ARG 251 Ca 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 59.98 60.03 3kr4 h ARG 251 Cb 1.19 -0.08 0.00 0.00 0.08 0.00 0.00 29.97 31.16 3kr4 h ARG 251 CO 0.14 0.23 0.00 1.19 -1.07 0.00 0.00 179.97 180.46 3kr4 n PHE 252 N -4.48 0.69 -3.21 3.04 3.01 -1.26 -4.91 117.46 110.33 3kr4 n PHE 252 Ca 0.18 -0.42 -0.36 0.00 1.01 0.00 0.00 57.45 57.86 3kr4 n PHE 252 Cb 0.70 -0.01 -0.06 0.00 -0.01 0.00 0.00 39.48 40.10 3kr4 n PHE 252 CO 0.00 0.00 0.00 0.15 1.01 0.00 0.00 176.76 177.92 3kr4 s LYS 253 N -1.10 4.17 -0.39 -1.08 -0.14 -0.77 -5.26 119.74 115.16 3kr4 s LYS 253 Ca 0.38 0.74 0.09 0.00 -1.36 0.00 0.00 55.97 55.82 3kr4 s LYS 253 Cb 0.20 -2.98 0.28 0.00 -1.68 0.00 0.00 37.83 33.65 3kr4 s LYS 253 CO 0.27 0.48 0.58 -1.13 -0.76 0.00 0.00 175.35 174.79 3kr4 n SER 254 N 0.98 0.39 -4.03 2.83 3.41 -1.26 -5.06 113.62 110.88 3kr4 n SER 254 Ca -0.05 -2.79 -0.31 0.00 -0.26 0.00 0.00 58.87 55.46 3kr4 n SER 254 Cb 0.51 -0.63 -0.16 0.00 -0.26 0.00 0.00 64.21 63.67 3kr4 n SER 254 CO 0.00 0.00 0.00 -1.61 -0.16 0.00 0.00 175.04 173.27 3kr4 s GLU 262 N -1.55 2.17 0.55 4.33 8.01 -1.26 -5.25 118.70 125.70 3kr4 s GLU 262 Ca 0.37 -0.99 -0.07 0.00 0.01 0.00 0.00 54.97 54.29 3kr4 s GLU 262 Cb 0.22 -2.58 -0.02 0.00 -4.31 0.00 0.00 34.13 27.44 3kr4 s GLU 262 CO -0.10 -0.45 0.88 0.71 0.01 0.00 0.00 175.26 176.31 3kr4 s TYR 263 N 1.30 3.46 0.77 1.61 2.02 -1.26 -4.69 117.35 120.56 3kr4 s TYR 263 Ca -0.03 0.85 -0.14 0.00 -0.37 0.00 0.00 57.07 57.38 3kr4 s TYR 263 Cb -0.17 -2.56 0.06 0.00 -0.40 0.00 0.00 41.96 38.89 3kr4 s TYR 263 CO -0.08 -0.58 1.20 0.96 -1.57 0.00 0.00 175.55 175.49 3kr4 s ILE 264 N -2.93 2.20 -0.20 2.71 -4.36 -1.25 -4.85 121.20 112.52 3kr4 s ILE 264 Ca 0.51 0.09 0.10 0.00 -0.26 0.00 0.00 60.65 61.10 3kr4 s ILE 264 Cb -0.11 -2.59 -0.14 0.00 1.25 0.00 0.00 42.46 40.88 3kr4 s ILE 264 CO 0.47 -0.06 0.31 0.29 0.24 0.00 0.00 174.94 176.19 3kr4 n LYS 265 N -3.01 1.73 -4.40 0.37 5.02 0.62 -4.68 118.16 113.81 3kr4 n LYS 265 Ca 0.13 -0.05 -0.19 0.00 -2.02 0.00 0.00 58.31 56.18 3kr4 n LYS 265 Cb 0.50 -1.13 -0.15 0.00 -0.02 0.00 0.00 35.03 34.24 3kr4 n LYS 265 CO 0.00 0.00 0.00 -1.01 -0.52 0.00 0.00 177.40 175.87 3kr4 s HIS 266 N -2.39 0.89 -0.15 2.13 3.76 -0.93 -0.84 115.29 117.76 3kr4 s HIS 266 Ca -0.01 -0.18 0.01 0.00 -0.15 0.00 0.00 55.06 54.73 3kr4 s HIS 266 Cb 0.07 -0.59 0.02 0.00 1.11 0.00 0.00 32.58 33.19 3kr4 s HIS 266 CO 0.42 -0.04 -0.16 -1.17 -0.85 0.00 0.00 174.74 172.94 3kr4 s LEU 267 N -0.11 1.82 0.00 0.89 2.96 -0.08 -1.95 118.68 122.21 3kr4 s LEU 267 Ca 0.02 -0.53 0.00 0.00 -0.22 0.00 0.00 54.13 53.41 3kr4 s LEU 267 Cb -0.05 -1.26 -0.04 0.00 0.50 0.00 0.00 46.19 45.34 3kr4 s LEU 267 CO -0.00 -0.03 0.06 -0.83 -1.32 0.00 0.00 176.35 174.23 3kr4 s GLY 268 N 1.34 1.97 -0.09 7.98 0.00 0.66 -1.30 107.32 117.89 3kr4 s GLY 268 Ca 0.03 -0.91 -0.00 0.00 0.00 0.00 0.00 44.72 43.84 3kr4 s GLY 268 CO -0.10 -0.79 -0.07 0.14 0.00 0.00 0.00 173.10 172.29 3kr4 s VAL 269 N -1.18 0.86 -0.21 1.40 1.01 -0.02 -1.01 120.40 121.27 3kr4 s VAL 269 Ca 0.22 -0.22 -0.08 0.00 0.00 0.00 0.00 61.98 61.90 3kr4 s VAL 269 Cb -0.12 -0.89 -0.04 0.00 0.00 0.00 0.00 36.38 35.33 3kr4 s VAL 269 CO 0.13 0.33 0.09 -0.31 0.00 0.00 0.00 175.10 175.35 3kr4 s TYR 270 N 1.50 3.26 -0.19 5.22 1.51 0.29 -0.05 117.35 128.90 3kr4 s TYR 270 Ca 0.00 0.08 -0.18 0.00 -1.01 0.00 0.00 57.07 55.96 3kr4 s TYR 270 Cb -0.13 -2.15 0.05 0.00 -0.11 0.00 0.00 41.96 39.62 3kr4 s TYR 270 CO -0.05 0.09 0.53 -1.50 -1.11 0.00 0.00 175.55 173.51 3kr4 s ILE 271 N 0.68 0.00 0.30 2.71 2.07 -0.55 -0.86 121.20 125.55 3kr4 s ILE 271 Ca 0.05 -0.01 -0.30 0.00 -1.41 0.00 0.00 60.65 58.98 3kr4 s ILE 271 Cb -0.13 -0.74 -0.11 0.00 0.13 0.00 0.00 42.46 41.61 3kr4 s ILE 271 CO 0.01 -0.01 1.55 0.21 -1.91 0.00 0.00 174.94 174.80 3kr4 s ASN 272 N 0.22 6.41 -0.83 4.50 2.47 -1.26 -2.82 114.94 123.62 3kr4 s ASN 272 Ca -0.00 2.92 -0.04 0.00 0.42 0.00 0.00 52.86 56.15 3kr4 s ASN 272 Cb -0.04 -2.64 0.00 0.00 -1.45 0.00 0.00 41.25 37.13 3kr4 s ASN 272 CO 0.01 -0.87 0.57 0.59 -3.72 0.00 0.00 177.10 173.67 3kr4 n ASN 273 N 1.95 -4.43 -0.30 -4.21 4.13 -1.26 -4.91 115.26 106.23 3kr4 n ASN 273 Ca 0.07 -0.26 0.15 0.00 1.68 0.00 0.00 54.58 56.22 3kr4 n ASN 273 Cb 0.38 -3.12 0.40 0.00 -1.54 0.00 0.00 39.78 35.90 3kr4 n ASN 273 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 3kr4 h ALA 274 N 0.59 1.90 -0.78 5.41 0.00 -1.81 -1.87 119.26 122.70 3kr4 h ALA 274 Ca -0.32 0.04 0.10 0.00 0.00 0.00 0.00 54.91 54.73 3kr4 h ALA 274 Cb 1.21 -0.07 -0.05 0.00 0.00 0.00 0.00 17.79 18.88 3kr4 h ALA 274 CO 0.33 -0.22 0.51 -0.44 0.00 0.00 0.00 179.25 179.42 3kr4 h ASP 275 N 0.62 0.64 0.83 0.00 3.32 -1.90 0.04 116.42 119.97 3kr4 h ASP 275 Ca 0.52 0.02 0.00 0.00 0.02 0.00 0.00 57.03 57.59 3kr4 h ASP 275 Cb 0.98 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 40.42 3kr4 h ASP 275 CO -0.27 0.38 0.00 0.71 -1.72 0.00 0.00 179.24 178.34 3kr4 h THR 276 N 0.71 0.00 0.00 0.35 1.35 -1.72 -3.14 112.91 110.47 3kr4 h THR 276 Ca 0.36 -0.38 0.00 0.00 -0.55 0.00 0.00 66.41 65.84 3kr4 h THR 276 Cb 0.45 1.29 0.00 0.00 -1.73 0.00 0.00 68.15 68.16 3kr4 h THR 276 CO -0.14 0.00 -1.45 -1.22 -0.25 0.00 0.00 175.52 172.46 3kr4 n TYR 277 N -2.84 0.27 -0.14 4.73 4.01 -0.02 -4.50 117.16 118.67 3kr4 n TYR 277 Ca 0.01 0.08 0.05 0.00 -0.16 0.00 0.00 57.90 57.87 3kr4 n TYR 277 Cb 0.26 -0.53 0.35 0.00 -0.31 0.00 0.00 39.34 39.11 3kr4 n TYR 277 CO 0.00 0.00 0.00 0.87 -0.46 0.00 0.00 176.86 177.27 3kr4 h LYS 278 N 0.00 0.73 0.00 -0.72 1.57 -1.46 -1.03 116.57 115.65 3kr4 h LYS 278 Ca 0.00 -0.04 0.00 0.00 -1.87 0.00 0.00 60.65 58.74 3kr4 h LYS 278 Cb 0.88 -0.16 0.00 0.00 0.08 0.00 0.00 32.23 33.03 3kr4 h LYS 278 CO 0.00 0.48 0.00 -0.85 -0.57 0.00 0.00 179.45 178.51 3kr4 n GLU 279 N -4.46 0.16 0.22 3.15 0.28 -1.26 -2.25 120.64 116.47 3kr4 n GLU 279 Ca 0.08 0.39 0.10 0.00 -0.16 0.00 0.00 57.16 57.57 3kr4 n GLU 279 Cb 0.15 -1.81 0.41 0.00 1.43 0.00 0.00 31.44 31.62 3kr4 n GLU 279 CO 0.00 0.00 0.00 0.93 -0.16 0.00 0.00 177.13 177.90 3kr4 h GLU 280 N 0.00 0.00 0.46 3.44 4.39 -1.48 -3.35 114.58 118.03 3kr4 h GLU 280 Ca 0.00 0.00 -0.02 0.00 0.34 0.00 0.00 59.36 59.68 3kr4 h GLU 280 Cb 0.35 0.00 0.00 0.00 -0.10 0.00 0.00 28.75 29.00 3kr4 h GLU 280 CO 0.00 0.22 -0.22 0.28 -1.16 0.00 0.00 179.01 178.14 3kr4 h VAL 281 N 0.00 0.55 0.00 3.13 2.07 -1.56 0.18 116.25 120.62 3kr4 h VAL 281 Ca -0.00 -0.11 -0.07 0.00 0.82 0.00 0.00 66.70 67.35 3kr4 h VAL 281 Cb 0.81 0.60 -0.01 0.00 -1.52 0.00 0.00 31.29 31.17 3kr4 h VAL 281 CO 0.03 0.02 -0.31 -0.33 0.02 0.00 0.00 177.57 177.00 3kr4 h GLU 282 N -0.67 0.00 -0.31 1.57 4.39 -1.78 -1.89 114.58 115.89 3kr4 h GLU 282 Ca -0.06 0.00 -0.07 0.00 0.34 0.00 0.00 59.36 59.56 3kr4 h GLU 282 Cb 0.50 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 29.14 3kr4 h GLU 282 CO 0.10 0.31 -0.09 -0.22 -1.16 0.00 0.00 179.01 177.95 3kr4 h LYS 283 N 0.00 0.61 -0.78 2.33 3.64 -1.66 -2.46 116.57 118.24 3kr4 h LYS 283 Ca -0.00 -0.24 0.11 0.00 -1.27 0.00 0.00 60.65 59.24 3kr4 h LYS 283 Cb 1.01 -0.03 -0.08 0.00 -0.41 0.00 0.00 32.23 32.73 3kr4 h LYS 283 CO 0.04 0.80 0.41 0.00 -2.27 0.00 0.00 179.45 178.43 3kr4 h ALA 284 N 0.78 1.12 -0.39 5.00 0.00 -0.18 0.12 119.26 125.72 3kr4 h ALA 284 Ca 0.08 0.06 -0.04 0.00 0.00 0.00 0.00 54.91 55.00 3kr4 h ALA 284 Cb 0.59 -0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.31 3kr4 h ALA 284 CO 0.03 -0.02 0.09 -0.09 0.00 0.00 0.00 179.25 179.26 3kr4 h ARG 285 N 0.66 0.63 -0.29 0.00 2.43 -1.23 0.34 114.38 116.91 3kr4 h ARG 285 Ca 0.40 -0.16 0.01 0.00 -0.81 0.00 0.00 59.98 59.42 3kr4 h ARG 285 Cb 0.45 -0.08 -0.02 0.00 -0.42 0.00 0.00 29.97 29.90 3kr4 h ARG 285 CO -0.29 0.66 0.17 0.28 -1.51 0.00 0.00 179.97 179.28 3kr4 h VAL 286 N 0.49 1.02 -0.62 0.20 2.07 -1.12 -1.88 116.25 116.41 3kr4 h VAL 286 Ca 0.12 -0.12 -0.06 0.00 0.82 0.00 0.00 66.70 67.46 3kr4 h VAL 286 Cb 0.32 0.65 -0.03 0.00 -1.52 0.00 0.00 31.29 30.72 3kr4 h VAL 286 CO 0.00 0.06 0.15 1.88 0.02 0.00 0.00 177.57 179.69 3kr4 h TYR 287 N 0.34 1.05 -0.36 1.57 -1.99 -0.58 -1.76 116.97 115.24 3kr4 h TYR 287 Ca 0.12 -0.13 0.08 0.00 2.00 0.00 0.00 58.73 60.80 3kr4 h TYR 287 Cb 0.01 -0.30 -0.08 0.00 2.00 0.00 0.00 36.73 38.36 3kr4 h TYR 287 CO -0.08 0.88 -0.21 -0.92 -0.00 0.00 0.00 178.16 177.83 3kr4 h TYR 288 N 0.91 -0.53 -0.19 4.88 3.20 -0.24 -1.97 116.97 123.03 3kr4 h TYR 288 Ca 0.20 0.04 -0.15 0.00 3.14 0.00 0.00 58.73 61.96 3kr4 h TYR 288 Cb 0.36 0.29 -0.01 0.00 1.54 0.00 0.00 36.73 38.91 3kr4 h TYR 288 CO 0.03 -0.29 -0.51 0.35 -1.64 0.00 0.00 178.16 176.10 3kr4 h PHE 289 N -0.15 0.63 -0.81 -3.82 3.57 -0.93 0.28 116.94 115.71 3kr4 h PHE 289 Ca 0.18 -0.21 0.06 0.00 3.53 0.00 0.00 57.97 61.53 3kr4 h PHE 289 Cb 0.43 -0.12 -0.06 0.00 2.79 0.00 0.00 35.95 38.99 3kr4 h PHE 289 CO -0.43 0.91 0.50 0.78 -2.23 0.00 0.00 178.31 177.84 3kr4 h GLY 290 N 1.11 1.21 0.63 2.40 0.00 -1.19 0.37 103.07 107.60 3kr4 h GLY 290 Ca 0.02 -0.36 -0.01 0.00 0.00 0.00 0.00 47.33 46.98 3kr4 h GLY 290 CO 0.09 0.25 -0.02 -0.84 0.00 0.00 0.00 176.54 176.02 3kr4 h THR 291 N 0.91 1.33 -0.77 4.70 2.02 -1.10 -1.17 112.91 118.83 3kr4 h THR 291 Ca 0.35 -1.02 -0.03 0.00 0.77 0.00 0.00 66.41 66.48 3kr4 h THR 291 Cb 0.15 1.93 -0.04 0.00 -1.74 0.00 0.00 68.15 68.45 3kr4 h THR 291 CO -0.17 0.28 0.38 0.22 0.37 0.00 0.00 175.52 176.60 3kr4 h TYR 292 N -0.31 1.11 -0.19 3.16 3.20 -0.30 0.63 116.97 124.28 3kr4 h TYR 292 Ca 0.01 -0.05 0.01 0.00 3.14 0.00 0.00 58.73 61.84 3kr4 h TYR 292 Cb 0.45 -0.34 -0.02 0.00 1.54 0.00 0.00 36.73 38.36 3kr4 h TYR 292 CO 0.07 0.81 0.08 -0.92 -1.64 0.00 0.00 178.16 176.55 3kr4 h TYR 293 N 1.09 0.14 -0.52 -3.82 3.20 -0.20 0.15 116.97 117.02 3kr4 h TYR 293 Ca 0.27 0.01 0.03 0.00 3.14 0.00 0.00 58.73 62.17 3kr4 h TYR 293 Cb 0.11 -0.04 -0.04 0.00 1.54 0.00 0.00 36.73 38.30 3kr4 h TYR 293 CO 0.01 0.08 0.30 0.00 -1.64 0.00 0.00 178.16 176.91 3kr4 h ALA 294 N 1.11 0.67 -0.60 1.82 0.00 -1.04 -1.96 119.26 119.26 3kr4 h ALA 294 Ca 0.08 -0.01 0.09 0.00 0.00 0.00 0.00 54.91 55.08 3kr4 h ALA 294 Cb 0.03 -0.14 -0.07 0.00 0.00 0.00 0.00 17.79 17.61 3kr4 h ALA 294 CO -0.07 0.00 0.21 1.03 0.00 0.00 0.00 179.25 180.42 3kr4 h SER 295 N 0.60 0.18 -0.63 0.00 0.87 -0.45 -0.85 113.55 113.28 3kr4 h SER 295 Ca 0.21 0.08 0.02 0.00 -1.23 0.00 0.00 61.79 60.87 3kr4 h SER 295 Cb 0.04 0.07 -0.04 0.00 -0.44 0.00 0.00 62.40 62.03 3kr4 h SER 295 CO -0.10 0.11 0.40 1.56 -0.53 0.00 0.00 176.83 178.27 3kr4 h GLN 296 N 0.38 0.77 -0.57 2.24 4.20 -0.03 0.13 115.11 122.22 3kr4 h GLN 296 Ca 0.30 -0.05 -0.10 0.00 0.06 0.00 0.00 58.65 58.87 3kr4 h GLN 296 Cb 0.38 -0.17 -0.02 0.00 0.30 0.00 0.00 27.48 27.97 3kr4 h GLN 296 CO -0.32 0.51 -0.02 -0.07 -0.67 0.00 0.00 178.83 178.26 3kr4 h LEU 297 N 0.79 1.01 -0.13 1.46 3.38 -0.87 -1.63 115.31 119.32 3kr4 h LEU 297 Ca 0.24 -0.31 -0.04 0.00 0.09 0.00 0.00 57.88 57.86 3kr4 h LEU 297 Cb -0.02 -0.27 -0.00 0.00 0.09 0.00 0.00 40.66 40.45 3kr4 h LEU 297 CO -0.08 1.08 -0.07 0.40 0.09 0.00 0.00 178.44 179.86 3kr4 h ILE 298 N 0.91 1.32 0.00 1.22 2.04 -0.77 -3.15 117.51 119.08 3kr4 h ILE 298 Ca 0.16 -1.11 -0.06 0.00 1.00 0.00 0.00 64.86 64.84 3kr4 h ILE 298 Cb 0.57 1.77 -0.01 0.00 -0.74 0.00 0.00 36.82 38.42 3kr4 h ILE 298 CO 0.03 0.32 -0.30 0.00 0.00 0.00 0.00 178.15 178.20 3kr4 h ALA 299 N 0.66 1.15 -2.41 1.87 0.00 -0.78 -3.41 119.26 116.35 3kr4 h ALA 299 Ca 0.03 -0.28 -0.55 0.00 0.00 0.00 0.00 54.91 54.11 3kr4 h ALA 299 Cb 0.54 -0.05 0.05 0.00 0.00 0.00 0.00 17.79 18.33 3kr4 h ALA 299 CO 0.02 0.38 1.00 0.00 0.00 0.00 0.00 179.25 180.65 3kr4 n ALA 300 N -2.33 1.94 -1.23 0.00 0.00 -0.61 -4.94 120.51 113.34 3kr4 n ALA 300 Ca -0.01 0.37 -0.29 0.00 0.00 0.00 0.00 53.44 53.51 3kr4 n ALA 300 Cb 0.42 -2.50 0.16 0.00 0.00 0.00 0.00 19.45 17.53 3kr4 n ALA 300 CO 0.00 0.00 0.00 -2.14 0.00 0.00 0.00 177.50 175.36 3kr4 s PRO 301 N 2.01 0.73 0.51 0.00 0.02 -1.26 -4.57 135.00 132.44 3kr4 s PRO 301 Ca 0.81 0.56 0.29 0.00 0.02 0.00 0.00 61.00 62.68 3kr4 s PRO 301 Cb -0.57 -1.77 1.16 0.00 0.02 0.00 0.00 34.50 33.34 3kr4 s PRO 301 CO 0.38 -2.54 1.91 0.77 -0.33 0.00 0.00 177.00 177.19 3kr4 h SER 302 N -1.75 0.00 0.56 2.53 0.02 -1.81 0.92 113.55 114.01 3kr4 h SER 302 Ca -0.53 0.00 -0.07 0.00 -0.84 0.00 0.00 61.79 60.36 3kr4 h SER 302 Cb 1.32 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.85 3kr4 h SER 302 CO 0.57 0.09 -0.31 -0.55 -1.14 0.00 0.00 176.83 175.49 3kr4 h ASN 303 N 0.00 0.00 0.07 3.07 -1.07 -1.94 -3.32 115.58 112.39 3kr4 h ASN 303 Ca -0.00 0.00 -0.33 0.00 0.07 0.00 0.00 56.30 56.04 3kr4 h ASN 303 Cb 0.62 0.00 -0.03 0.00 -2.07 0.00 0.00 38.32 36.84 3kr4 h ASN 303 CO 0.01 0.31 -1.82 -1.22 0.07 0.00 0.00 177.43 174.78 3kr4 n TYR 304 N -3.76 1.05 -3.49 4.14 4.01 -0.75 -4.48 117.16 113.88 3kr4 n TYR 304 Ca -0.01 0.29 -0.42 0.00 -0.16 0.00 0.00 57.90 57.60 3kr4 n TYR 304 Cb 0.41 -1.13 -0.07 0.00 -0.31 0.00 0.00 39.34 38.24 3kr4 n TYR 304 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3kr4 s ASN 306 N 2.61 3.11 0.43 0.00 2.20 -1.26 -4.34 114.94 117.69 3kr4 s ASN 306 Ca 0.08 -1.55 0.13 0.00 -0.94 0.00 0.00 52.86 50.58 3kr4 s ASN 306 Cb -0.24 0.25 1.01 0.00 -2.00 0.00 0.00 41.25 40.27 3kr4 s ASN 306 CO -0.01 -0.77 1.98 -0.65 -2.94 0.00 0.00 177.10 174.70 3kr4 h PRO 307 N 1.77 0.42 0.01 3.55 0.11 -1.87 0.30 132.00 136.29 3kr4 h PRO 307 Ca -0.40 -0.03 -0.00 0.00 0.11 0.00 0.00 66.00 65.69 3kr4 h PRO 307 Cb 1.27 -0.09 0.00 0.00 0.11 0.00 0.00 31.00 32.29 3kr4 h PRO 307 CO 0.67 0.28 -0.00 0.28 -0.21 0.00 0.00 178.00 179.01 3kr4 h VAL 308 N 0.43 1.57 0.00 3.15 2.07 -1.95 -2.73 116.25 118.79 3kr4 h VAL 308 Ca 0.28 -1.77 -0.10 0.00 0.82 0.00 0.00 66.70 65.93 3kr4 h VAL 308 Cb 0.52 2.76 -0.01 0.00 -1.52 0.00 0.00 31.29 33.03 3kr4 h VAL 308 CO -0.08 0.45 -0.47 0.77 0.02 0.00 0.00 177.57 178.26 3kr4 h SER 309 N -0.78 0.00 -0.22 0.57 4.64 -1.77 -0.15 113.55 115.84 3kr4 h SER 309 Ca -0.00 0.00 -0.09 0.00 -0.47 0.00 0.00 61.79 61.23 3kr4 h SER 309 Cb 0.75 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.84 3kr4 h SER 309 CO 0.00 0.47 -0.22 0.25 -0.87 0.00 0.00 176.83 176.47 3kr4 h LEU 310 N 0.00 0.58 -0.85 5.97 6.46 -1.04 -0.39 115.31 126.04 3kr4 h LEU 310 Ca -0.00 -0.47 -0.11 0.00 -0.12 0.00 0.00 57.88 57.17 3kr4 h LEU 310 Cb 0.92 -0.16 -0.01 0.00 -0.73 0.00 0.00 40.66 40.68 3kr4 h LEU 310 CO 0.06 0.93 -0.35 0.77 -0.62 0.00 0.00 178.44 179.24 3kr4 h SER 311 N 0.23 0.46 -0.55 1.25 4.64 -1.31 -1.35 113.55 116.91 3kr4 h SER 311 Ca 0.04 -0.18 -0.00 0.00 -0.47 0.00 0.00 61.79 61.18 3kr4 h SER 311 Cb 0.77 -0.13 -0.03 0.00 -0.31 0.00 0.00 62.40 62.70 3kr4 h SER 311 CO 0.05 0.77 0.34 0.78 -0.87 0.00 0.00 176.83 177.91 3kr4 h ASN 312 N 0.38 0.66 -1.00 4.97 2.35 -0.90 -1.20 115.58 120.83 3kr4 h ASN 312 Ca 0.04 -0.05 0.03 0.00 -0.55 0.00 0.00 56.30 55.77 3kr4 h ASN 312 Cb 0.79 -0.17 -0.06 0.00 0.05 0.00 0.00 38.32 38.93 3kr4 h ASN 312 CO 0.06 0.51 0.66 0.00 -1.65 0.00 0.00 177.43 177.02 3kr4 h ALA 313 N 1.17 1.33 -0.58 -0.83 0.00 -0.73 -1.59 119.26 118.03 3kr4 h ALA 313 Ca 0.20 -0.05 -0.06 0.00 0.00 0.00 0.00 54.91 54.99 3kr4 h ALA 313 Cb -0.03 -0.37 -0.03 0.00 0.00 0.00 0.00 17.79 17.36 3kr4 h ALA 313 CO -0.04 0.59 0.10 0.00 0.00 0.00 0.00 179.25 179.91 3kr4 h ALA 314 N 1.40 1.08 -0.47 0.00 0.00 -0.83 -0.76 119.26 119.69 3kr4 h ALA 314 Ca 0.39 -0.24 -0.09 0.00 0.00 0.00 0.00 54.91 54.97 3kr4 h ALA 314 Cb -0.05 -0.23 -0.02 0.00 0.00 0.00 0.00 17.79 17.50 3kr4 h ALA 314 CO -0.11 0.60 -0.05 0.28 0.00 0.00 0.00 179.25 179.97 3kr4 h VAL 315 N 0.88 1.27 -0.45 0.00 2.07 -0.68 -0.79 116.25 118.56 3kr4 h VAL 315 Ca 0.18 -1.14 -0.07 0.00 0.82 0.00 0.00 66.70 66.50 3kr4 h VAL 315 Cb 0.37 1.06 -0.02 0.00 -1.52 0.00 0.00 31.29 31.18 3kr4 h VAL 315 CO 0.01 0.39 0.01 -0.08 0.02 0.00 0.00 177.57 177.92 3kr4 h GLU 316 N 0.70 0.73 -0.05 1.57 4.81 -0.81 -1.26 114.58 120.28 3kr4 h GLU 316 Ca 0.13 -0.18 -0.00 0.00 -0.13 0.00 0.00 59.36 59.17 3kr4 h GLU 316 Cb 0.57 -0.09 -0.00 0.00 0.63 0.00 0.00 28.75 29.86 3kr4 h GLU 316 CO 0.03 0.74 0.02 1.25 -0.73 0.00 0.00 179.01 180.32 3kr4 h LEU 317 N 0.69 0.06 -0.57 1.64 5.85 -0.91 -1.69 115.31 120.38 3kr4 h LEU 317 Ca 0.14 -0.17 0.09 0.00 0.84 0.00 0.00 57.88 58.79 3kr4 h LEU 317 Cb 0.41 -0.02 -0.07 0.00 0.37 0.00 0.00 40.66 41.35 3kr4 h LEU 317 CO 0.02 0.21 0.16 0.00 -0.34 0.00 0.00 178.44 178.49 3kr4 h ALA 318 N 0.85 0.69 -0.30 1.25 0.00 -0.87 -1.51 119.26 119.38 3kr4 h ALA 318 Ca 0.02 0.10 0.01 0.00 0.00 0.00 0.00 54.91 55.04 3kr4 h ALA 318 Cb 0.17 0.11 -0.02 0.00 0.00 0.00 0.00 17.79 18.05 3kr4 h ALA 318 CO -0.00 -0.26 0.17 1.96 0.00 0.00 0.00 179.25 181.12 3kr4 h GLN 319 N 0.31 0.33 -0.25 0.00 4.20 -1.11 0.27 115.11 118.87 3kr4 h GLN 319 Ca 0.29 -0.02 -0.01 0.00 0.06 0.00 0.00 58.65 58.97 3kr4 h GLN 319 Cb 0.38 -0.08 -0.01 0.00 0.30 0.00 0.00 27.48 28.08 3kr4 h GLN 319 CO -0.33 0.22 0.12 0.87 -0.67 0.00 0.00 178.83 179.04 3kr4 h LYS 320 N 0.34 0.33 -0.04 1.46 1.57 -0.84 -2.77 116.57 116.62 3kr4 h LYS 320 Ca 0.12 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.87 3kr4 h LYS 320 Cb 0.01 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 32.25 3kr4 h LYS 320 CO -0.06 0.26 0.00 1.28 -0.57 0.00 0.00 179.45 180.36 3kr4 n LEU 321 N -4.46 2.83 -3.50 2.94 4.77 -0.61 -4.98 117.00 113.99 3kr4 n LEU 321 Ca 0.01 -1.03 -0.23 0.00 -0.03 0.00 0.00 56.01 54.73 3kr4 n LEU 321 Cb 0.11 -0.01 0.08 0.00 -2.33 0.00 0.00 43.42 41.26 3kr4 n LEU 321 CO 0.35 0.49 0.23 0.59 -1.33 0.00 0.00 177.39 177.73 3kr4 n ASN 322 N 1.22 -6.04 -4.89 -1.43 3.02 0.76 -4.95 115.26 102.95 3kr4 n ASN 322 Ca 0.13 -0.53 -0.30 0.00 -0.03 0.00 0.00 54.58 53.85 3kr4 n ASN 322 Cb 0.54 -4.91 -0.04 0.00 -0.61 0.00 0.00 39.78 34.77 3kr4 n ASN 322 CO 0.00 0.00 0.00 -0.76 -2.62 0.00 0.00 177.26 173.88 3kr4 s LEU 323 N -7.08 4.10 0.47 3.41 1.43 -0.13 -5.01 118.68 115.86 3kr4 s LEU 323 Ca 0.54 0.79 -0.22 0.00 -1.03 0.00 0.00 54.13 54.20 3kr4 s LEU 323 Cb -0.24 -3.58 -0.08 0.00 0.03 0.00 0.00 46.19 42.33 3kr4 s LEU 323 CO 0.71 -0.15 1.13 -1.61 0.23 0.00 0.00 176.35 176.66 3kr4 s GLU 324 N -3.27 3.77 0.01 1.70 2.02 -0.89 -4.53 118.70 117.52 3kr4 s GLU 324 Ca 0.45 1.66 -0.08 0.00 0.02 0.00 0.00 54.97 57.02 3kr4 s GLU 324 Cb -0.11 -2.33 0.00 0.00 0.10 0.00 0.00 34.13 31.79 3kr4 s GLU 324 CO 0.27 -0.51 0.15 1.52 0.02 0.00 0.00 175.26 176.71 3kr4 s TYR 325 N -1.65 0.05 -0.14 1.61 -0.85 -1.26 -1.13 117.35 113.98 3kr4 s TYR 325 Ca 0.64 -0.19 -0.08 0.00 -0.52 0.00 0.00 57.07 56.92 3kr4 s TYR 325 Cb -0.25 -0.05 0.05 0.00 0.38 0.00 0.00 41.96 42.09 3kr4 s TYR 325 CO 0.31 -0.33 0.35 0.21 -1.52 0.00 0.00 175.55 174.56 3kr4 s LYS 326 N -1.80 0.32 -0.20 -3.49 2.20 0.11 -4.99 119.74 111.89 3kr4 s LYS 326 Ca -0.11 0.69 -0.03 0.00 -0.36 0.00 0.00 55.97 56.15 3kr4 s LYS 326 Cb -0.05 -0.06 -0.01 0.00 -1.51 0.00 0.00 37.83 36.20 3kr4 s LYS 326 CO -0.00 -0.16 -0.05 0.42 -0.36 0.00 0.00 175.35 175.20 3kr4 s ILE 327 N 1.33 3.44 -0.18 5.43 -1.09 -1.26 -1.27 121.20 127.60 3kr4 s ILE 327 Ca -0.09 -0.49 -0.13 0.00 -2.23 0.00 0.00 60.65 57.71 3kr4 s ILE 327 Cb -0.09 -2.54 -0.05 0.00 -1.58 0.00 0.00 42.46 38.21 3kr4 s ILE 327 CO -0.11 0.45 0.27 -0.76 -1.23 0.00 0.00 174.94 173.56 3kr4 s LEU 328 N 1.12 4.21 0.00 2.97 1.02 0.06 -4.88 118.68 123.18 3kr4 s LEU 328 Ca 0.02 0.43 0.05 0.00 0.02 0.00 0.00 54.13 54.65 3kr4 s LEU 328 Cb -0.15 -2.33 0.05 0.00 0.02 0.00 0.00 46.19 43.79 3kr4 s LEU 328 CO -0.01 0.08 0.44 0.61 0.02 0.00 0.00 176.35 177.49 3kr4 n GLY 329 N 3.59 2.18 0.28 -3.19 0.00 -1.26 -0.51 105.19 106.28 3kr4 n GLY 329 Ca -0.12 -2.21 -0.01 0.00 0.00 0.00 0.00 46.02 43.68 3kr4 n GLY 329 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 3kr4 h VAL 330 N 0.20 1.01 -0.47 1.61 2.07 -1.97 -1.40 116.25 117.30 3kr4 h VAL 330 Ca -0.18 -0.27 -0.01 0.00 0.82 0.00 0.00 66.70 67.05 3kr4 h VAL 330 Cb 0.79 0.14 -0.02 0.00 -1.52 0.00 0.00 31.29 30.68 3kr4 h VAL 330 CO 0.27 0.15 0.24 0.11 0.02 0.00 0.00 177.57 178.36 3kr4 h LYS 331 N 0.80 0.67 -0.54 1.57 6.56 -1.96 0.80 116.57 124.47 3kr4 h LYS 331 Ca 0.32 -0.09 -0.04 0.00 -1.06 0.00 0.00 60.65 59.78 3kr4 h LYS 331 Cb 0.16 -0.13 -0.02 0.00 -0.57 0.00 0.00 32.23 31.67 3kr4 h LYS 331 CO -0.17 0.55 0.16 0.93 -2.06 0.00 0.00 179.45 178.87 3kr4 h GLU 332 N 0.62 0.84 -0.91 3.15 5.08 -1.81 -2.03 114.58 119.53 3kr4 h GLU 332 Ca 0.16 -0.18 0.02 0.00 -1.00 0.00 0.00 59.36 58.36 3kr4 h GLU 332 Cb 0.09 -0.12 -0.05 0.00 0.50 0.00 0.00 28.75 29.17 3kr4 h GLU 332 CO -0.02 0.78 0.60 -0.07 -1.00 0.00 0.00 179.01 179.29 3kr4 h LEU 333 N 0.75 1.01 -0.25 1.33 3.38 -0.96 0.12 115.31 120.69 3kr4 h LEU 333 Ca 0.17 -0.02 -0.03 0.00 0.09 0.00 0.00 57.88 58.10 3kr4 h LEU 333 Cb 0.29 -0.24 -0.01 0.00 0.09 0.00 0.00 40.66 40.78 3kr4 h LEU 333 CO -0.00 0.72 0.06 -0.33 0.09 0.00 0.00 178.44 178.97 3kr4 h GLU 334 N 1.19 0.41 -0.62 1.13 5.08 -0.66 -1.73 114.58 119.38 3kr4 h GLU 334 Ca 0.35 -0.10 0.10 0.00 -1.00 0.00 0.00 59.36 58.71 3kr4 h GLU 334 Cb -0.07 -0.05 -0.08 0.00 0.50 0.00 0.00 28.75 29.05 3kr4 h GLU 334 CO -0.09 0.51 0.22 0.93 -1.00 0.00 0.00 179.01 179.58 3kr4 h GLU 335 N 0.24 0.38 0.00 2.33 5.08 -0.81 -0.73 114.58 121.07 3kr4 h GLU 335 Ca 0.08 -0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.42 3kr4 h GLU 335 Cb 0.28 -0.09 0.00 0.00 0.50 0.00 0.00 28.75 29.45 3kr4 h GLU 335 CO 0.00 0.25 0.00 1.28 -1.00 0.00 0.00 179.01 179.54 3kr4 n LEU 336 N -5.01 0.00 -2.63 1.33 4.77 0.37 -4.90 117.00 110.93 3kr4 n LEU 336 Ca 0.09 0.07 -0.20 0.00 -0.03 0.00 0.00 56.01 55.94 3kr4 n LEU 336 Cb 0.29 -0.07 0.02 0.00 -2.33 0.00 0.00 43.42 41.34 3kr4 n LEU 336 CO 0.21 -0.01 -0.05 0.29 -1.33 0.00 0.00 177.39 176.50 3kr4 n LYS 337 N -1.07 -3.86 -1.25 3.23 5.02 -0.28 -4.70 118.16 115.25 3kr4 n LYS 337 Ca 0.17 0.85 -0.36 0.00 -2.02 0.00 0.00 58.31 56.95 3kr4 n LYS 337 Cb 0.11 -5.51 -0.02 0.00 -0.02 0.00 0.00 35.03 29.60 3kr4 n LYS 337 CO 0.00 0.00 0.00 -1.33 -0.52 0.00 0.00 177.40 175.55 3kr4 n MET 338 N -3.54 2.76 0.24 1.97 2.81 -0.73 -2.73 117.12 117.89 3kr4 n MET 338 Ca -0.13 -2.06 0.09 0.00 -1.81 0.00 0.00 57.70 53.79 3kr4 n MET 338 Cb 0.62 -2.85 0.60 0.00 -0.71 0.00 0.00 33.22 30.88 3kr4 n MET 338 CO 0.00 0.00 0.00 0.78 1.51 0.00 0.00 175.97 178.26 3kr4 h GLY 339 N 9.12 0.00 0.32 3.03 0.00 -1.80 0.07 103.07 113.81 3kr4 h GLY 339 Ca 0.64 0.00 -0.05 0.00 0.00 0.00 0.00 47.33 47.92 3kr4 h GLY 339 CO 1.76 0.00 -0.19 0.00 0.00 0.00 0.00 176.54 178.11 3kr4 h ALA 340 N 1.82 0.01 -0.00 3.60 0.00 -1.84 -2.51 119.26 120.34 3kr4 h ALA 340 Ca -0.00 -0.48 -0.00 0.00 0.00 0.00 0.00 54.91 54.43 3kr4 h ALA 340 Cb 0.40 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.20 3kr4 h ALA 340 CO 0.02 0.05 0.00 -0.92 0.00 0.00 0.00 179.25 178.40 3kr4 h TYR 341 N -0.66 0.01 -0.29 0.00 3.20 -1.61 -2.97 116.97 114.64 3kr4 h TYR 341 Ca -0.03 -0.00 -0.01 0.00 3.14 0.00 0.00 58.73 61.83 3kr4 h TYR 341 Cb 1.01 -0.00 -0.02 0.00 1.54 0.00 0.00 36.73 39.27 3kr4 h TYR 341 CO 0.21 0.12 0.12 -0.07 -1.64 0.00 0.00 178.16 176.90 3kr4 h LEU 342 N -0.11 0.36 -0.89 2.82 3.38 -1.08 -2.71 115.31 117.08 3kr4 h LEU 342 Ca 0.00 -0.03 -0.02 0.00 0.09 0.00 0.00 57.88 57.92 3kr4 h LEU 342 Cb 0.11 -0.09 -0.04 0.00 0.09 0.00 0.00 40.66 40.73 3kr4 h LEU 342 CO -0.00 0.33 0.48 0.28 0.09 0.00 0.00 178.44 179.62 3kr4 h SER 343 N 0.41 1.13 -0.76 -0.43 0.02 -1.29 -2.53 113.55 110.09 3kr4 h SER 343 Ca 0.10 -0.11 -0.01 0.00 -0.84 0.00 0.00 61.79 60.94 3kr4 h SER 343 Cb 0.08 -0.29 -0.04 0.00 0.14 0.00 0.00 62.40 62.29 3kr4 h SER 343 CO -0.01 0.91 0.46 0.58 -1.14 0.00 0.00 176.83 177.63 3kr4 h VAL 344 N 1.25 1.22 -0.01 2.27 2.07 -1.39 -2.87 116.25 118.80 3kr4 h VAL 344 Ca 0.31 -0.49 0.00 0.00 0.82 0.00 0.00 66.70 67.35 3kr4 h VAL 344 Cb 0.05 0.14 0.00 0.00 -1.52 0.00 0.00 31.29 29.95 3kr4 h VAL 344 CO -0.05 0.23 -0.24 0.61 0.02 0.00 0.00 177.57 178.14 3kr4 n GLY 345 N -1.28 -0.81 0.36 2.17 0.00 -1.00 -4.32 105.19 100.32 3kr4 n GLY 345 Ca 0.08 -0.35 0.13 0.00 0.00 0.00 0.00 46.02 45.88 3kr4 n GLY 345 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3kr4 h LYS 346 N 0.84 0.46 -0.00 1.61 1.57 -1.22 -1.61 116.57 118.21 3kr4 h LYS 346 Ca 0.00 -0.03 0.00 0.00 -1.87 0.00 0.00 60.65 58.75 3kr4 h LYS 346 Cb 0.47 -0.10 0.00 0.00 0.08 0.00 0.00 32.23 32.67 3kr4 h LYS 346 CO 0.00 0.31 -0.03 0.41 -0.57 0.00 0.00 179.45 179.57 3kr4 n GLY 347 N -1.50 -0.78 3.87 3.86 0.00 -1.25 -4.44 105.19 104.95 3kr4 n GLY 347 Ca 0.12 -0.27 -0.31 0.00 0.00 0.00 0.00 46.02 45.56 3kr4 n GLY 347 CO 0.00 0.00 0.00 -0.45 0.00 0.00 0.00 173.32 172.87 3kr4 s SER 348 N -2.17 6.62 0.19 1.61 0.15 -0.61 -4.57 113.70 114.92 3kr4 s SER 348 Ca 0.39 0.99 0.25 0.00 0.70 0.00 0.00 55.95 58.28 3kr4 s SER 348 Cb 0.21 -2.26 0.89 0.00 -1.71 0.00 0.00 66.02 63.16 3kr4 s SER 348 CO 0.40 -0.16 1.77 1.15 1.20 0.00 0.00 173.24 177.60 3kr4 n MET 349 N -0.44 0.21 -3.35 5.44 0.00 -1.26 -4.77 117.12 112.95 3kr4 n MET 349 Ca 0.01 0.24 -0.38 0.00 0.00 0.00 0.00 57.70 57.57 3kr4 n MET 349 Cb 0.53 -1.78 -0.07 0.00 0.00 0.00 0.00 33.22 31.90 3kr4 n MET 349 CO 0.00 0.00 0.00 0.71 0.00 0.00 0.00 175.97 176.68 3kr4 s TYR 350 N -3.14 3.44 0.52 3.17 1.51 -1.26 -4.91 117.35 116.67 3kr4 s TYR 350 Ca 0.09 0.75 -0.22 0.00 -1.01 0.00 0.00 57.07 56.69 3kr4 s TYR 350 Cb 0.12 -2.54 -0.06 0.00 -0.11 0.00 0.00 41.96 39.38 3kr4 s TYR 350 CO 0.53 0.08 1.24 -2.14 -1.11 0.00 0.00 175.55 174.14 3kr4 s PRO 351 N 0.99 3.39 0.63 -1.71 0.02 -1.26 -4.80 135.00 132.26 3kr4 s PRO 351 Ca 0.22 1.94 -0.18 0.00 0.02 0.00 0.00 61.00 63.00 3kr4 s PRO 351 Cb -0.15 -2.26 -0.02 0.00 0.02 0.00 0.00 34.50 32.09 3kr4 s PRO 351 CO 0.09 -0.90 1.27 -0.80 -0.33 0.00 0.00 177.00 176.33 3kr4 s ASN 352 N -1.27 4.77 -0.06 2.53 -0.87 -1.26 -4.51 114.94 114.26 3kr4 s ASN 352 Ca 0.69 2.57 -0.03 0.00 -1.57 0.00 0.00 52.86 54.52 3kr4 s ASN 352 Cb -0.33 -2.61 0.04 0.00 -0.02 0.00 0.00 41.25 38.33 3kr4 s ASN 352 CO 0.39 -1.89 0.13 -0.54 -2.57 0.00 0.00 177.10 172.61 3kr4 s LYS 353 N -3.35 0.03 -0.28 -0.60 -0.14 -0.92 -4.15 119.74 110.33 3kr4 s LYS 353 Ca 0.81 0.41 -0.09 0.00 -1.36 0.00 0.00 55.97 55.75 3kr4 s LYS 353 Cb -0.36 -0.26 -0.03 0.00 -1.68 0.00 0.00 37.83 35.51 3kr4 s LYS 353 CO 0.38 -0.23 0.13 0.12 -0.76 0.00 0.00 175.35 174.99 3kr4 s PHE 354 N 1.66 3.15 -0.05 3.18 2.19 0.33 -1.43 117.98 127.01 3kr4 s PHE 354 Ca -0.03 -0.36 -0.22 0.00 0.33 0.00 0.00 56.93 56.64 3kr4 s PHE 354 Cb -0.12 -2.31 -0.04 0.00 -1.31 0.00 0.00 43.02 39.23 3kr4 s PHE 354 CO -0.05 -0.35 0.66 0.42 1.83 0.00 0.00 175.22 177.72 3kr4 s ILE 355 N 1.65 5.01 -0.29 3.12 1.01 0.08 -0.76 121.20 131.02 3kr4 s ILE 355 Ca 0.06 1.36 -0.04 0.00 0.00 0.00 0.00 60.65 62.03 3kr4 s ILE 355 Cb -0.16 -4.00 0.10 0.00 0.01 0.00 0.00 42.46 38.41 3kr4 s ILE 355 CO 0.06 0.30 0.13 -2.28 0.00 0.00 0.00 174.94 173.16 3kr4 s HIS 356 N 0.53 0.34 0.02 3.97 2.46 -0.39 -1.87 115.29 120.34 3kr4 s HIS 356 Ca 0.35 -0.92 -0.02 0.00 0.47 0.00 0.00 55.06 54.94 3kr4 s HIS 356 Cb -0.18 -0.90 -0.04 0.00 -0.13 0.00 0.00 32.58 31.33 3kr4 s HIS 356 CO 0.17 -0.83 0.20 -0.51 -2.47 0.00 0.00 174.74 171.30 3kr4 s LEU 357 N 2.05 4.36 -0.05 8.88 1.02 -0.66 -0.71 118.68 133.58 3kr4 s LEU 357 Ca 0.09 0.33 0.01 0.00 0.02 0.00 0.00 54.13 54.59 3kr4 s LEU 357 Cb -0.16 -2.77 0.02 0.00 0.02 0.00 0.00 46.19 43.30 3kr4 s LEU 357 CO -0.35 0.22 -0.06 -0.89 0.02 0.00 0.00 176.35 175.29 3kr4 s THR 358 N -1.41 0.68 -0.18 5.49 2.01 -0.29 -0.27 115.64 121.68 3kr4 s THR 358 Ca 0.31 -0.21 -0.08 0.00 0.31 0.00 0.00 61.69 62.02 3kr4 s THR 358 Cb -0.13 -0.68 -0.04 0.00 0.01 0.00 0.00 72.50 71.66 3kr4 s THR 358 CO 0.22 0.26 0.10 -0.47 -0.69 0.00 0.00 174.62 174.05 3kr4 s TYR 359 N 0.87 3.38 -0.08 4.92 5.04 0.50 -2.09 117.35 129.89 3kr4 s TYR 359 Ca -0.12 0.27 0.01 0.00 -2.44 0.00 0.00 57.07 54.80 3kr4 s TYR 359 Cb -0.15 -2.09 0.02 0.00 0.35 0.00 0.00 41.96 40.10 3kr4 s TYR 359 CO 0.01 0.32 -0.08 0.21 -1.34 0.00 0.00 175.55 174.67 3kr4 s LYS 360 N 0.10 1.40 0.71 4.97 2.20 -1.26 -0.18 119.74 127.68 3kr4 s LYS 360 Ca 0.08 -0.27 -0.15 0.00 -0.36 0.00 0.00 55.97 55.26 3kr4 s LYS 360 Cb -0.12 -1.31 0.03 0.00 -1.51 0.00 0.00 37.83 34.92 3kr4 s LYS 360 CO -0.00 -0.10 1.21 -1.12 -0.36 0.00 0.00 175.35 174.97 3kr4 s SER 361 N 1.11 4.33 0.00 1.43 0.01 -0.42 -5.01 113.70 115.15 3kr4 s SER 361 Ca -0.07 2.35 0.00 0.00 1.31 0.00 0.00 55.95 59.55 3kr4 s SER 361 Cb -0.14 -2.59 0.00 0.00 0.21 0.00 0.00 66.02 63.50 3kr4 s SER 361 CO -0.01 -2.17 0.38 2.29 0.41 0.00 0.00 173.24 174.14 3kr4 n LYS 362 N -2.58 0.00 0.00 12.44 0.00 -1.26 -4.84 118.16 121.92 3kr4 n LYS 362 Ca 0.13 0.10 0.00 0.00 -0.00 0.00 0.00 58.31 58.54 3kr4 n LYS 362 Cb 0.50 -0.88 0.00 0.00 -0.00 0.00 0.00 35.03 34.65 3kr4 n LYS 362 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.40 177.81 3kr4 n GLY 363 N -0.48 -2.34 3.74 2.58 0.00 -1.26 -4.86 105.19 102.57 3kr4 n GLY 363 Ca 0.00 -0.44 -0.40 0.00 0.00 0.00 0.00 46.02 45.17 3kr4 n GLY 363 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3kr4 s ASP 364 N -2.23 7.42 -0.24 1.61 1.01 -1.26 -4.94 116.67 118.03 3kr4 s ASP 364 Ca 0.00 1.69 -0.24 0.00 0.71 0.00 0.00 52.55 54.71 3kr4 s ASP 364 Cb 0.00 -2.54 -0.01 0.00 1.01 0.00 0.00 42.92 41.38 3kr4 s ASP 364 CO 0.00 0.02 0.80 -0.69 0.21 0.00 0.00 175.17 175.50 3kr4 s VAL 365 N -0.28 4.86 -0.03 -1.27 1.01 -1.26 -3.84 120.40 119.59 3kr4 s VAL 365 Ca 0.42 1.50 0.15 0.00 0.00 0.00 0.00 61.98 64.05 3kr4 s VAL 365 Cb -0.23 -4.09 -0.23 0.00 0.00 0.00 0.00 36.38 31.83 3kr4 s VAL 365 CO 0.28 -0.05 0.32 0.29 0.00 0.00 0.00 175.10 175.93 3kr4 n LYS 366 N 5.94 0.53 -4.05 2.72 5.02 0.83 -4.93 118.16 124.22 3kr4 n LYS 366 Ca 0.04 -0.13 -0.16 0.00 -2.02 0.00 0.00 58.31 56.05 3kr4 n LYS 366 Cb 0.48 -1.36 -0.15 0.00 -0.02 0.00 0.00 35.03 33.98 3kr4 n LYS 366 CO 0.00 0.00 0.00 0.21 -0.52 0.00 0.00 177.40 177.09 3kr4 s LYS 367 N -3.02 0.34 -0.12 1.97 2.47 -1.11 -5.06 119.74 115.21 3kr4 s LYS 367 Ca -0.06 -0.08 0.02 0.00 -1.56 0.00 0.00 55.97 54.30 3kr4 s LYS 367 Cb 0.09 -0.38 -0.00 0.00 -1.46 0.00 0.00 37.83 36.08 3kr4 s LYS 367 CO 0.63 0.01 -0.19 0.15 0.16 0.00 0.00 175.35 176.12 3kr4 s LYS 368 N 0.28 3.18 -0.03 4.03 1.02 -1.26 -1.16 119.74 125.80 3kr4 s LYS 368 Ca -0.03 -0.80 0.05 0.00 0.02 0.00 0.00 55.97 55.21 3kr4 s LYS 368 Cb -0.06 -2.47 -0.01 0.00 -0.52 0.00 0.00 37.83 34.78 3kr4 s LYS 368 CO -0.01 0.14 -0.17 0.42 -0.92 0.00 0.00 175.35 174.82 3kr4 s ILE 369 N 0.47 1.38 -0.20 2.17 1.01 -0.24 0.35 121.20 126.15 3kr4 s ILE 369 Ca -0.13 -0.71 -0.03 0.00 0.00 0.00 0.00 60.65 59.78 3kr4 s ILE 369 Cb -0.17 -1.17 -0.01 0.00 0.01 0.00 0.00 42.46 41.12 3kr4 s ILE 369 CO 0.05 0.40 -0.06 0.00 0.00 0.00 0.00 174.94 175.33 3kr4 s ALA 370 N -0.10 2.79 -0.23 9.38 0.00 -0.11 -0.53 121.76 132.95 3kr4 s ALA 370 Ca -0.00 -1.09 -0.08 0.00 0.00 0.00 0.00 51.96 50.79 3kr4 s ALA 370 Cb -0.10 -1.60 -0.03 0.00 0.00 0.00 0.00 23.12 21.39 3kr4 s ALA 370 CO 0.01 -0.25 0.08 -0.51 0.00 0.00 0.00 175.76 175.09 3kr4 s LEU 371 N 1.18 3.59 -0.17 0.00 1.43 0.12 -1.67 118.68 123.16 3kr4 s LEU 371 Ca 0.02 -0.11 0.01 0.00 -1.03 0.00 0.00 54.13 53.02 3kr4 s LEU 371 Cb -0.14 -1.95 0.01 0.00 0.03 0.00 0.00 46.19 44.13 3kr4 s LEU 371 CO -0.01 0.02 -0.17 -0.69 0.23 0.00 0.00 176.35 175.72 3kr4 s VAL 372 N 1.28 2.36 -0.04 -1.59 1.01 -0.30 -0.56 120.40 122.57 3kr4 s VAL 372 Ca 0.05 -0.86 0.05 0.00 0.00 0.00 0.00 61.98 61.23 3kr4 s VAL 372 Cb -0.15 -1.99 -0.02 0.00 0.00 0.00 0.00 36.38 34.22 3kr4 s VAL 372 CO 0.04 0.52 -0.18 -0.83 0.00 0.00 0.00 175.10 174.65 3kr4 s GLY 373 N 1.09 1.44 0.13 4.51 0.00 -0.41 -0.68 107.32 113.40 3kr4 s GLY 373 Ca -0.00 -1.04 -0.31 0.00 0.00 0.00 0.00 44.72 43.37 3kr4 s GLY 373 CO -0.06 -0.84 1.39 1.25 0.00 0.00 0.00 173.10 174.84 3kr4 s LYS 374 N -0.72 4.32 -0.48 2.90 2.20 -0.60 -4.14 119.74 123.22 3kr4 s LYS 374 Ca 0.11 2.08 0.08 0.00 -0.36 0.00 0.00 55.97 57.89 3kr4 s LYS 374 Cb -0.10 -3.24 0.35 0.00 -1.51 0.00 0.00 37.83 33.33 3kr4 s LYS 374 CO 0.00 -0.42 0.86 0.41 -0.36 0.00 0.00 175.35 175.84 3kr4 n GLY 375 N 3.36 4.71 3.53 5.54 0.00 -1.26 -1.09 105.19 119.99 3kr4 n GLY 375 Ca 0.11 -2.30 -0.41 0.00 0.00 0.00 0.00 46.02 43.42 3kr4 n GLY 375 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 3kr4 s ILE 376 N -3.61 5.10 0.05 -0.61 -1.09 -0.92 -1.96 121.20 118.15 3kr4 s ILE 376 Ca 0.45 0.04 0.20 0.00 -2.23 0.00 0.00 60.65 59.11 3kr4 s ILE 376 Cb 0.32 -3.92 0.16 0.00 -1.58 0.00 0.00 42.46 37.44 3kr4 s ILE 376 CO -0.11 -0.21 1.69 0.71 -1.23 0.00 0.00 174.94 175.78 3kr4 h THR 377 N 5.61 0.72 -2.48 2.92 1.35 -1.10 -2.21 112.91 117.73 3kr4 h THR 377 Ca -0.28 -1.54 -0.08 0.00 -0.55 0.00 0.00 66.41 63.95 3kr4 h THR 377 Cb 1.13 2.00 -0.26 0.00 -1.73 0.00 0.00 68.15 69.29 3kr4 h THR 377 CO 0.74 0.33 -0.30 0.12 -0.25 0.00 0.00 175.52 176.17 3kr4 s PHE 378 N -3.43 -0.80 -0.66 4.73 5.36 -1.26 -4.35 117.98 117.57 3kr4 s PHE 378 Ca 0.02 1.56 -0.09 0.00 -0.96 0.00 0.00 56.93 57.45 3kr4 s PHE 378 Cb 0.10 0.36 0.17 0.00 -0.34 0.00 0.00 43.02 43.30 3kr4 s PHE 378 CO 0.68 -0.45 0.55 0.34 -1.46 0.00 0.00 175.22 174.87 3kr4 s ASP 379 N 2.17 5.99 0.46 6.13 2.15 -1.18 -1.01 116.67 131.37 3kr4 s ASP 379 Ca -0.05 -2.50 0.29 0.00 0.43 0.00 0.00 52.55 50.72 3kr4 s ASP 379 Cb -0.10 -2.05 1.07 0.00 -0.30 0.00 0.00 42.92 41.54 3kr4 s ASP 379 CO -0.14 -0.55 1.85 0.77 -0.17 0.00 0.00 175.17 176.93 3kr4 h SER 380 N 7.77 0.00 0.00 -0.34 4.64 -1.70 -3.46 113.55 120.47 3kr4 h SER 380 Ca -0.03 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.29 3kr4 h SER 380 Cb 1.02 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.11 3kr4 h SER 380 CO 0.78 0.00 0.00 0.61 -0.87 0.00 0.00 176.83 177.35 3kr4 n GLY 381 N 0.32 2.15 7.00 -0.77 0.00 -1.26 -1.23 105.19 111.40 3kr4 n GLY 381 Ca 0.02 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.04 3kr4 n GLY 381 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3kr4 n GLY 382 N -2.00 0.28 0.28 -0.02 0.00 -1.26 -1.91 105.19 100.56 3kr4 n GLY 382 Ca 0.00 -0.87 0.10 0.00 0.00 0.00 0.00 46.02 45.25 3kr4 n GLY 382 CO 0.00 0.00 0.00 -0.97 0.00 0.00 0.00 173.32 172.35 3kr4 h TYR 383 N 0.00 0.00 0.00 1.61 0.05 -1.83 -1.22 116.97 115.58 3kr4 h TYR 383 Ca 0.00 0.00 -0.68 0.00 0.05 0.00 0.00 58.73 58.10 3kr4 h TYR 383 Cb 0.00 0.00 -0.00 0.00 1.01 0.00 0.00 36.73 37.74 3kr4 h TYR 383 CO 0.00 0.00 3.47 0.09 -1.05 0.00 0.00 178.16 180.67 3kr4 n ASN 384 N -4.41 6.32 -4.72 3.88 4.13 -1.23 -4.99 115.26 114.24 3kr4 n ASN 384 Ca -0.02 -2.69 -0.39 0.00 1.68 0.00 0.00 54.58 53.16 3kr4 n ASN 384 Cb 0.13 -1.58 0.03 0.00 -1.54 0.00 0.00 39.78 36.82 3kr4 n ASN 384 CO 0.00 0.00 0.00 -0.11 0.28 0.00 0.00 177.26 177.43 3kr4 n LEU 385 N 4.82 4.93 -4.58 3.41 7.94 -0.46 -4.46 117.00 128.59 3kr4 n LEU 385 Ca 0.65 1.00 -0.41 0.00 -1.11 0.00 0.00 56.01 56.14 3kr4 n LEU 385 Cb 0.30 -1.54 -0.01 0.00 0.53 0.00 0.00 43.42 42.71 3kr4 n LEU 385 CO 0.88 -0.71 1.93 0.29 -1.11 0.00 0.00 177.39 178.67 3kr4 n LYS 386 N -0.69 3.04 0.00 1.96 5.02 -0.37 -4.50 118.16 122.62 3kr4 n LYS 386 Ca 0.09 -3.20 0.02 0.00 -2.02 0.00 0.00 58.31 53.21 3kr4 n LYS 386 Cb 0.43 -3.52 -0.01 0.00 -0.02 0.00 0.00 35.03 31.91 3kr4 n LYS 386 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3kr4 n ALA 387 N 9.01 2.53 -1.79 7.82 0.00 -1.26 -4.60 120.51 132.22 3kr4 n ALA 387 Ca 0.49 -0.21 -0.36 0.00 0.00 0.00 0.00 53.44 53.36 3kr4 n ALA 387 Cb 0.46 -0.15 -0.05 0.00 0.00 0.00 0.00 19.45 19.71 3kr4 n ALA 387 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3kr4 s ALA 388 N -1.18 3.10 0.19 0.00 0.00 -1.26 -4.97 121.76 117.64 3kr4 s ALA 388 Ca 0.02 0.62 -0.33 0.00 0.00 0.00 0.00 51.96 52.27 3kr4 s ALA 388 Cb 0.03 -3.23 -0.15 0.00 0.00 0.00 0.00 23.12 19.77 3kr4 s ALA 388 CO 0.15 -0.08 1.34 -2.30 0.00 0.00 0.00 175.76 174.86 3kr4 n PRO 389 N -0.02 1.64 -0.95 0.00 -0.02 -1.26 -1.82 135.00 132.58 3kr4 n PRO 389 Ca 0.05 0.59 0.00 0.00 -2.02 0.00 0.00 63.50 62.11 3kr4 n PRO 389 Cb 0.50 -2.20 0.00 0.00 -0.02 0.00 0.00 33.50 31.78 3kr4 n PRO 389 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kr4 n GLY 390 N 2.31 0.72 0.10 -1.23 0.00 -1.26 -4.93 105.19 100.91 3kr4 n GLY 390 Ca 0.14 0.00 0.14 0.00 0.00 0.00 0.00 46.02 46.30 3kr4 n GLY 390 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 3kr4 n SER 391 N 0.00 0.45 -3.52 1.61 3.41 -0.75 -4.95 113.62 109.86 3kr4 n SER 391 Ca 0.00 -0.50 -0.24 0.00 -0.26 0.00 0.00 58.87 57.87 3kr4 n SER 391 Cb 0.00 -0.08 0.07 0.00 -0.26 0.00 0.00 64.21 63.94 3kr4 n SER 391 CO 0.00 0.00 0.00 0.23 -0.16 0.00 0.00 175.04 175.11 3kr4 n MET 392 N -1.01 -7.15 -0.05 4.33 2.81 -1.26 -4.86 117.12 109.93 3kr4 n MET 392 Ca 0.13 0.82 0.14 0.00 -1.81 0.00 0.00 57.70 56.99 3kr4 n MET 392 Cb 0.28 -5.82 0.56 0.00 -0.71 0.00 0.00 33.22 27.53 3kr4 n MET 392 CO 0.00 0.00 0.00 0.97 1.51 0.00 0.00 175.97 178.45 3kr4 h ILE 393 N -2.40 0.85 0.00 2.02 2.10 -1.92 -1.35 117.51 116.81 3kr4 h ILE 393 Ca -0.56 -0.09 0.00 0.00 1.08 0.00 0.00 64.86 65.28 3kr4 h ILE 393 Cb 1.37 0.55 0.00 0.00 -1.09 0.00 0.00 36.82 37.65 3kr4 h ILE 393 CO 0.57 0.05 0.00 -0.90 -1.08 0.00 0.00 178.15 176.79 3kr4 n ASP 394 N -4.45 0.36 -0.60 2.19 5.75 -1.26 -1.77 116.55 116.77 3kr4 n ASP 394 Ca 0.10 0.61 0.12 0.00 -0.01 0.00 0.00 54.79 55.60 3kr4 n ASP 394 Cb 0.44 -0.68 0.08 0.00 -1.03 0.00 0.00 41.12 39.92 3kr4 n ASP 394 CO 0.00 0.00 0.00 -0.11 -0.11 0.00 0.00 177.20 176.98 3kr4 n LEU 395 N -1.93 2.19 0.00 -2.12 7.94 -0.51 -4.66 117.00 117.92 3kr4 n LEU 395 Ca 0.02 -0.77 0.09 0.00 -1.11 0.00 0.00 56.01 54.24 3kr4 n LEU 395 Cb 0.14 -0.01 0.51 0.00 0.53 0.00 0.00 43.42 44.59 3kr4 n LEU 395 CO 0.13 0.39 0.79 0.23 -1.11 0.00 0.00 177.39 177.82 3kr4 n MET 396 N 0.30 0.37 0.30 1.96 2.81 -0.73 -1.50 117.12 120.64 3kr4 n MET 396 Ca 0.11 0.08 0.19 0.00 -1.81 0.00 0.00 57.70 56.26 3kr4 n MET 396 Cb 0.49 -1.50 0.97 0.00 -0.71 0.00 0.00 33.22 32.47 3kr4 n MET 396 CO 0.00 0.00 0.00 1.57 1.51 0.00 0.00 175.97 179.05 3kr4 h LYS 397 N 0.00 0.00 -0.05 0.03 2.10 -1.83 -2.81 116.57 114.01 3kr4 h LYS 397 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 3kr4 h LYS 397 Cb 0.13 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.46 3kr4 h LYS 397 CO 0.00 0.00 0.00 1.97 -2.00 0.00 0.00 179.45 179.42 3kr4 n PHE 398 N -3.20 0.07 1.72 0.07 -0.00 -0.56 -3.93 117.46 111.63 3kr4 n PHE 398 Ca -0.01 -0.03 0.08 0.00 -0.00 0.00 0.00 57.45 57.48 3kr4 n PHE 398 Cb 0.25 0.00 0.48 0.00 -0.00 0.00 0.00 39.48 40.21 3kr4 n PHE 398 CO 0.00 0.00 0.00 -3.47 -0.00 0.00 0.00 176.76 173.29 3kr4 n ASP 399 N -0.43 0.00 -1.05 5.98 2.03 -1.07 -1.62 116.55 120.39 3kr4 n ASP 399 Ca 0.15 -1.21 0.08 0.00 0.52 0.00 0.00 54.79 54.32 3kr4 n ASP 399 Cb 0.15 0.00 0.26 0.00 -0.72 0.00 0.00 41.12 40.81 3kr4 n ASP 399 CO 0.00 0.00 0.00 1.15 -1.92 0.00 0.00 177.20 176.43 3kr4 n MET 400 N -0.79 3.18 -0.26 -0.67 0.00 -0.83 -2.18 117.12 115.57 3kr4 n MET 400 Ca 0.12 -2.57 0.17 0.00 0.00 0.00 0.00 57.70 55.42 3kr4 n MET 400 Cb 0.06 -1.64 0.46 0.00 0.00 0.00 0.00 33.22 32.10 3kr4 n MET 400 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 175.97 176.74 3kr4 h SER 401 N 2.73 0.50 -0.15 3.17 0.02 -1.47 0.53 113.55 118.88 3kr4 h SER 401 Ca 0.00 0.05 -0.08 0.00 -0.84 0.00 0.00 61.79 60.92 3kr4 h SER 401 Cb 1.17 -0.05 -0.00 0.00 0.14 0.00 0.00 62.40 63.67 3kr4 h SER 401 CO 0.14 0.21 -0.21 1.23 -1.14 0.00 0.00 176.83 177.06 3kr4 h GLY 402 N 0.50 0.45 0.69 -3.77 0.00 -1.76 -0.50 103.07 98.68 3kr4 h GLY 402 Ca 0.48 -0.49 0.05 0.00 0.00 0.00 0.00 47.33 47.36 3kr4 h GLY 402 CO -0.20 0.44 0.26 0.00 0.00 0.00 0.00 176.54 177.03 3kr4 h ALA 404 N 1.29 1.12 -0.61 0.00 0.00 -0.72 -0.58 119.26 119.76 3kr4 h ALA 404 Ca 0.23 -0.17 0.01 0.00 0.00 0.00 0.00 54.91 54.98 3kr4 h ALA 404 Cb 0.16 -0.31 -0.03 0.00 0.00 0.00 0.00 17.79 17.60 3kr4 h ALA 404 CO -0.17 0.65 0.40 0.00 0.00 0.00 0.00 179.25 180.13 3kr4 h ALA 405 N 1.24 0.78 -0.60 0.00 0.00 -0.79 0.20 119.26 120.09 3kr4 h ALA 405 Ca 0.27 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.13 3kr4 h ALA 405 Cb 0.16 -0.24 -0.03 0.00 0.00 0.00 0.00 17.79 17.68 3kr4 h ALA 405 CO -0.03 0.20 0.32 0.28 0.00 0.00 0.00 179.25 180.02 3kr4 h VAL 406 N 0.82 1.20 -0.28 0.00 2.07 -0.61 -0.38 116.25 119.06 3kr4 h VAL 406 Ca 0.23 -0.51 -0.13 0.00 0.82 0.00 0.00 66.70 67.11 3kr4 h VAL 406 Cb -0.08 0.44 -0.01 0.00 -1.52 0.00 0.00 31.29 30.12 3kr4 h VAL 406 CO -0.06 0.22 -0.37 -0.07 0.02 0.00 0.00 177.57 177.31 3kr4 h LEU 407 N 0.81 0.68 -0.94 2.57 3.38 -0.83 0.68 115.31 121.67 3kr4 h LEU 407 Ca 0.21 -0.29 -0.08 0.00 0.09 0.00 0.00 57.88 57.81 3kr4 h LEU 407 Cb 0.06 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.60 3kr4 h LEU 407 CO -0.03 0.98 -0.05 1.23 0.09 0.00 0.00 178.44 180.66 3kr4 h GLY 408 N 1.00 0.77 0.97 0.83 0.00 -0.45 -0.99 103.07 105.20 3kr4 h GLY 408 Ca 0.05 -0.53 -0.02 0.00 0.00 0.00 0.00 47.33 46.82 3kr4 h GLY 408 CO 0.08 0.49 0.21 0.00 0.00 0.00 0.00 176.54 177.33 3kr4 h ALA 410 N 1.06 1.56 -0.03 0.00 0.00 -0.29 0.55 119.26 122.11 3kr4 h ALA 410 Ca 0.16 -0.01 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 3kr4 h ALA 410 Cb 0.16 -0.24 -0.00 0.00 0.00 0.00 0.00 17.79 17.71 3kr4 h ALA 410 CO -0.02 0.27 0.02 -0.92 0.00 0.00 0.00 179.25 178.59 3kr4 h TYR 411 N 0.97 0.05 -0.50 0.00 3.20 -0.81 0.21 116.97 120.09 3kr4 h TYR 411 Ca 0.41 -0.00 -0.01 0.00 3.14 0.00 0.00 58.73 62.27 3kr4 h TYR 411 Cb 0.32 -0.01 -0.02 0.00 1.54 0.00 0.00 36.73 38.56 3kr4 h TYR 411 CO -0.00 0.15 0.27 0.00 -1.64 0.00 0.00 178.16 176.94 3kr4 h VAL 413 N 0.66 1.28 -0.02 0.00 -1.51 -0.87 0.87 116.25 116.66 3kr4 h VAL 413 Ca 0.17 -1.74 -0.01 0.00 -1.23 0.00 0.00 66.70 63.89 3kr4 h VAL 413 Cb 0.04 1.66 -0.00 0.00 -2.13 0.00 0.00 31.29 30.86 3kr4 h VAL 413 CO -0.03 0.56 -0.06 1.23 -1.23 0.00 0.00 177.57 178.05 3kr4 h GLY 414 N 0.78 0.02 0.57 5.19 0.00 -0.84 0.19 103.07 108.99 3kr4 h GLY 414 Ca 0.01 -0.01 -0.17 0.00 0.00 0.00 0.00 47.33 47.16 3kr4 h GLY 414 CO 0.12 0.01 -0.76 -0.84 0.00 0.00 0.00 176.54 175.07 3kr4 h THR 415 N 0.02 1.50 0.00 4.70 2.02 -0.75 -3.38 112.91 117.03 3kr4 h THR 415 Ca 0.01 -2.50 -0.01 0.00 0.77 0.00 0.00 66.41 64.68 3kr4 h THR 415 Cb 0.12 3.17 -0.00 0.00 -1.74 0.00 0.00 68.15 69.70 3kr4 h THR 415 CO 0.01 0.70 -0.61 -0.07 0.37 0.00 0.00 175.52 175.91 3kr4 h LEU 416 N -0.46 0.00 -3.11 2.58 3.38 -0.72 -3.49 115.31 113.48 3kr4 h LEU 416 Ca -0.14 0.00 -0.31 0.00 0.09 0.00 0.00 57.88 57.52 3kr4 h LEU 416 Cb 1.56 0.00 0.03 0.00 0.09 0.00 0.00 40.66 42.34 3kr4 h LEU 416 CO 0.12 0.03 -0.68 0.29 0.09 0.00 0.00 178.44 178.28 3kr4 n LYS 417 N -2.86 -1.36 -1.66 1.13 5.02 0.65 -4.94 118.16 114.15 3kr4 n LYS 417 Ca 0.01 0.90 -0.37 0.00 -2.02 0.00 0.00 58.31 56.83 3kr4 n LYS 417 Cb 0.55 -4.07 0.07 0.00 -0.02 0.00 0.00 35.03 31.56 3kr4 n LYS 417 CO 0.00 0.00 0.00 -0.35 -0.52 0.00 0.00 177.40 176.53 3kr4 n PRO 418 N -2.87 0.97 -3.54 1.97 -0.04 -1.26 -5.01 135.00 125.22 3kr4 n PRO 418 Ca -0.14 0.38 -0.24 0.00 -0.04 0.00 0.00 63.50 63.46 3kr4 n PRO 418 Cb 0.60 -2.36 -0.02 0.00 -0.04 0.00 0.00 33.50 31.67 3kr4 n PRO 418 CO 0.00 0.00 0.00 -1.21 -0.04 0.00 0.00 175.50 174.25 3kr4 s GLU 419 N -3.14 3.49 -1.47 0.54 2.02 -1.26 -4.57 118.70 114.30 3kr4 s GLU 419 Ca 0.80 -0.41 0.00 0.00 0.02 0.00 0.00 54.97 55.38 3kr4 s GLU 419 Cb -0.39 -2.73 0.00 0.00 0.10 0.00 0.00 34.13 31.11 3kr4 s GLU 419 CO 0.43 0.24 0.00 0.09 0.02 0.00 0.00 175.26 176.05 3kr4 n ASN 420 N -1.51 -4.68 -4.15 -0.19 3.02 -1.25 -4.97 115.26 101.53 3kr4 n ASN 420 Ca -0.05 0.27 -0.15 0.00 -0.03 0.00 0.00 54.58 54.61 3kr4 n ASN 420 Cb 0.56 -3.55 -0.11 0.00 -0.61 0.00 0.00 39.78 36.06 3kr4 n ASN 420 CO 0.00 0.00 0.00 0.68 -2.62 0.00 0.00 177.26 175.32 3kr4 s VAL 421 N -2.59 0.87 -0.10 2.41 -7.23 -1.26 -0.12 120.40 112.38 3kr4 s VAL 421 Ca 0.00 -1.44 0.02 0.00 -1.81 0.00 0.00 61.98 58.75 3kr4 s VAL 421 Cb 0.00 -1.13 0.01 0.00 0.56 0.00 0.00 36.38 35.83 3kr4 s VAL 421 CO 0.00 -0.46 -0.17 -0.70 -0.31 0.00 0.00 175.10 173.47 3kr4 s GLU 422 N -2.31 2.32 -0.11 4.82 2.12 -0.31 -1.30 118.70 123.93 3kr4 s GLU 422 Ca 0.00 -0.61 0.02 0.00 0.36 0.00 0.00 54.97 54.74 3kr4 s GLU 422 Cb -0.06 -1.90 0.01 0.00 0.26 0.00 0.00 34.13 32.45 3kr4 s GLU 422 CO 0.00 0.01 -0.17 0.42 -0.54 0.00 0.00 175.26 174.98 3kr4 s ILE 423 N 0.78 1.63 -0.21 -3.70 1.01 0.74 -1.07 121.20 120.38 3kr4 s ILE 423 Ca -0.11 -0.73 -0.07 0.00 0.00 0.00 0.00 60.65 59.75 3kr4 s ILE 423 Cb -0.16 -1.48 -0.03 0.00 0.01 0.00 0.00 42.46 40.80 3kr4 s ILE 423 CO 0.02 0.47 0.05 -1.00 0.00 0.00 0.00 174.94 174.47 3kr4 s HIS 424 N 0.93 3.13 -0.28 3.97 3.76 0.31 -0.37 115.29 126.73 3kr4 s HIS 424 Ca -0.07 -0.22 -0.07 0.00 -0.15 0.00 0.00 55.06 54.55 3kr4 s HIS 424 Cb -0.15 -2.13 -0.01 0.00 1.11 0.00 0.00 32.58 31.40 3kr4 s HIS 424 CO -0.01 -0.11 0.09 -0.06 -0.85 0.00 0.00 174.74 173.79 3kr4 s PHE 425 N 0.93 3.12 0.04 1.40 0.08 0.62 -0.70 117.98 123.47 3kr4 s PHE 425 Ca 0.03 -0.70 0.06 0.00 0.12 0.00 0.00 56.93 56.44 3kr4 s PHE 425 Cb -0.14 -2.27 -0.02 0.00 -0.57 0.00 0.00 43.02 40.02 3kr4 s PHE 425 CO 0.02 -0.48 -0.16 -0.51 -0.10 0.00 0.00 175.22 174.00 3kr4 s LEU 426 N 1.56 2.18 -0.27 -0.37 1.43 0.28 -1.65 118.68 121.84 3kr4 s LEU 426 Ca 0.04 -0.49 -0.13 0.00 -1.03 0.00 0.00 54.13 52.53 3kr4 s LEU 426 Cb -0.16 -0.71 0.09 0.00 0.03 0.00 0.00 46.19 45.45 3kr4 s LEU 426 CO 0.03 0.06 0.63 -0.55 0.23 0.00 0.00 176.35 176.76 3kr4 s SER 427 N -1.20 -0.92 -0.84 2.29 0.15 -0.78 -1.28 113.70 111.11 3kr4 s SER 427 Ca 0.03 1.44 -0.22 0.00 0.70 0.00 0.00 55.95 57.91 3kr4 s SER 427 Cb -0.08 1.62 0.09 0.00 -1.71 0.00 0.00 66.02 65.94 3kr4 s SER 427 CO 0.02 -0.23 1.15 0.00 1.20 0.00 0.00 173.24 175.38 3kr4 s ALA 428 N 2.09 3.10 -0.02 5.45 0.00 -1.26 -0.74 121.76 130.38 3kr4 s ALA 428 Ca -0.08 -2.25 -0.22 0.00 0.00 0.00 0.00 51.96 49.41 3kr4 s ALA 428 Cb -0.08 -4.10 -0.05 0.00 0.00 0.00 0.00 23.12 18.89 3kr4 s ALA 428 CO -0.18 -3.07 0.66 0.08 0.00 0.00 0.00 175.76 173.24 3kr4 s VAL 429 N 3.86 4.93 0.32 0.00 1.01 -0.51 -4.18 120.40 125.82 3kr4 s VAL 429 Ca 0.32 1.38 -0.18 0.00 0.00 0.00 0.00 61.98 63.50 3kr4 s VAL 429 Cb -0.08 -4.00 0.07 0.00 0.00 0.00 0.00 36.38 32.37 3kr4 s VAL 429 CO -0.01 0.35 0.89 0.00 0.00 0.00 0.00 175.10 176.33 3kr4 s GLU 431 N -2.13 1.39 -0.50 0.00 2.12 -1.26 -0.53 118.70 117.79 3kr4 s GLU 431 Ca 0.18 -0.75 -0.10 0.00 0.36 0.00 0.00 54.97 54.67 3kr4 s GLU 431 Cb -0.04 -1.40 0.13 0.00 0.26 0.00 0.00 34.13 33.07 3kr4 s GLU 431 CO 0.09 0.37 0.38 1.21 -0.54 0.00 0.00 175.26 176.78 3kr4 s ASN 432 N -0.73 5.79 0.35 -1.70 2.47 -0.18 -4.37 114.94 116.58 3kr4 s ASN 432 Ca 0.07 -1.95 0.05 0.00 0.42 0.00 0.00 52.86 51.44 3kr4 s ASN 432 Cb -0.08 -2.04 -0.07 0.00 -1.45 0.00 0.00 41.25 37.62 3kr4 s ASN 432 CO 0.00 -0.71 0.05 -0.04 -3.72 0.00 0.00 177.10 172.68 3kr4 s MET 433 N 1.31 1.75 -0.19 0.43 -1.94 -1.26 -1.70 119.30 117.70 3kr4 s MET 433 Ca 0.06 -1.98 -0.03 0.00 -1.71 0.00 0.00 55.69 52.02 3kr4 s MET 433 Cb -0.26 -1.09 -0.02 0.00 2.01 0.00 0.00 34.83 35.48 3kr4 s MET 433 CO -0.01 -0.16 -0.05 0.08 -0.01 0.00 0.00 175.02 174.88 3kr4 s VAL 434 N -3.12 3.54 0.14 -6.03 1.01 -1.26 -4.57 120.40 110.10 3kr4 s VAL 434 Ca 0.35 -0.46 -0.24 0.00 0.00 0.00 0.00 61.98 61.64 3kr4 s VAL 434 Cb 0.09 -2.58 0.07 0.00 0.00 0.00 0.00 36.38 33.96 3kr4 s VAL 434 CO 0.16 0.45 0.69 -0.55 0.00 0.00 0.00 175.10 175.85 3kr4 s SER 435 N 1.00 -0.48 0.65 3.32 0.15 -1.26 -4.99 113.70 112.10 3kr4 s SER 435 Ca 0.00 -0.08 0.38 0.00 0.70 0.00 0.00 55.95 56.95 3kr4 s SER 435 Cb -0.15 0.57 2.09 0.00 -1.71 0.00 0.00 66.02 66.82 3kr4 s SER 435 CO 0.01 -0.94 2.21 0.07 1.20 0.00 0.00 173.24 175.79 3kr4 h LYS 436 N 2.00 0.00 -0.02 5.44 2.10 -1.98 -2.88 116.57 121.23 3kr4 h LYS 436 Ca -0.30 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.35 3kr4 h LYS 436 Cb 1.29 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.62 3kr4 h LYS 436 CO 0.34 0.00 -0.15 0.09 -2.00 0.00 0.00 179.45 177.73 3kr4 n ASN 437 N -3.16 1.86 -4.78 7.07 5.03 -1.26 -4.98 115.26 115.03 3kr4 n ASN 437 Ca -0.02 -1.48 -0.34 0.00 0.87 0.00 0.00 54.58 53.61 3kr4 n ASN 437 Cb 0.19 0.12 0.01 0.00 -1.02 0.00 0.00 39.78 39.08 3kr4 n ASN 437 CO 0.00 0.00 0.00 -0.44 -1.83 0.00 0.00 177.26 174.99 3kr4 s SER 438 N -2.21 5.67 0.67 6.41 0.01 -1.09 -3.81 113.70 119.35 3kr4 s SER 438 Ca 0.29 2.01 -0.16 0.00 1.31 0.00 0.00 55.95 59.40 3kr4 s SER 438 Cb 0.20 -2.56 0.01 0.00 0.21 0.00 0.00 66.02 63.87 3kr4 s SER 438 CO 0.41 -1.25 1.18 -0.72 0.41 0.00 0.00 173.24 173.28 3kr4 s TYR 439 N -2.10 2.30 0.22 2.43 1.13 -1.26 -4.89 117.35 115.18 3kr4 s TYR 439 Ca 0.68 1.56 0.10 0.00 -1.41 0.00 0.00 57.07 58.01 3kr4 s TYR 439 Cb -0.20 -3.40 -0.04 0.00 -1.10 0.00 0.00 41.96 37.21 3kr4 s TYR 439 CO 0.32 -2.25 -0.13 1.03 -2.51 0.00 0.00 175.55 172.00 3kr4 s ARG 440 N -3.76 1.90 0.31 -3.49 0.52 -1.26 -4.63 118.95 108.54 3kr4 s ARG 440 Ca 0.73 -1.47 -0.29 0.00 -0.52 0.00 0.00 55.73 54.18 3kr4 s ARG 440 Cb -0.27 -2.00 -0.12 0.00 0.52 0.00 0.00 34.95 33.08 3kr4 s ARG 440 CO 0.40 0.39 1.45 -2.30 0.02 0.00 0.00 175.30 175.26 3kr4 n PRO 441 N -0.25 2.40 0.00 3.54 -0.02 -1.26 -1.72 135.00 137.69 3kr4 n PRO 441 Ca -0.09 0.85 0.00 0.00 -2.02 0.00 0.00 63.50 62.24 3kr4 n PRO 441 Cb 0.57 -2.54 0.00 0.00 -0.02 0.00 0.00 33.50 31.51 3kr4 n PRO 441 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3kr4 n GLY 442 N 1.44 3.18 3.66 -1.23 0.00 0.25 -5.02 105.19 107.47 3kr4 n GLY 442 Ca 0.07 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.67 3kr4 n GLY 442 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 3kr4 n ASP 443 N 0.10 2.06 -4.49 1.61 9.92 -0.70 -4.52 116.55 120.53 3kr4 n ASP 443 Ca 0.00 1.13 -0.34 0.00 -0.53 0.00 0.00 54.79 55.05 3kr4 n ASP 443 Cb 0.00 -1.42 -0.12 0.00 -0.64 0.00 0.00 41.12 38.94 3kr4 n ASP 443 CO 0.00 0.00 0.00 -0.63 0.13 0.00 0.00 177.20 176.70 3kr4 s ILE 444 N -1.17 3.89 0.18 0.53 1.01 -1.26 -0.33 121.20 124.05 3kr4 s ILE 444 Ca 0.60 -0.36 0.06 0.00 0.00 0.00 0.00 60.65 60.95 3kr4 s ILE 444 Cb -0.57 -2.71 -0.05 0.00 0.01 0.00 0.00 42.46 39.15 3kr4 s ILE 444 CO 0.59 0.49 -0.12 0.27 0.00 0.00 0.00 174.94 176.17 3kr4 s ILE 445 N 0.41 1.48 -0.19 2.92 -4.36 -0.32 -4.92 121.20 116.20 3kr4 s ILE 445 Ca -0.04 -2.14 0.00 0.00 -0.26 0.00 0.00 60.65 58.21 3kr4 s ILE 445 Cb -0.14 -1.95 0.02 0.00 1.25 0.00 0.00 42.46 41.63 3kr4 s ILE 445 CO 0.03 -0.66 -0.16 -0.89 0.24 0.00 0.00 174.94 173.49 3kr4 s THR 446 N -3.13 2.30 0.81 8.37 2.01 -1.26 0.04 115.64 124.78 3kr4 s THR 446 Ca 0.20 -0.92 -0.12 0.00 0.31 0.00 0.00 61.69 61.16 3kr4 s THR 446 Cb 0.01 -2.01 0.08 0.00 0.01 0.00 0.00 72.50 70.58 3kr4 s THR 446 CO 0.04 0.47 1.14 0.00 -0.69 0.00 0.00 174.62 175.58 3kr4 s ALA 447 N 1.31 2.42 -0.77 7.40 0.00 -0.02 -2.62 121.76 129.48 3kr4 s ALA 447 Ca 0.04 -0.49 0.18 0.00 0.00 0.00 0.00 51.96 51.68 3kr4 s ALA 447 Cb -0.14 -3.01 0.75 0.00 0.00 0.00 0.00 23.12 20.72 3kr4 s ALA 447 CO -0.11 -1.73 1.54 -1.13 0.00 0.00 0.00 175.76 174.34 3kr4 n SER 448 N -3.39 0.28 -1.09 0.00 3.41 -1.11 -0.69 113.62 111.04 3kr4 n SER 448 Ca 0.07 0.57 0.08 0.00 -0.26 0.00 0.00 58.87 59.33 3kr4 n SER 448 Cb 0.59 -0.63 0.25 0.00 -0.26 0.00 0.00 64.21 64.16 3kr4 n SER 448 CO 0.00 0.00 0.00 -0.46 -0.16 0.00 0.00 175.04 174.42 3kr4 n ASN 449 N -1.81 3.17 0.00 4.04 6.94 -1.26 -4.93 115.26 121.41 3kr4 n ASN 449 Ca 0.03 -2.14 0.00 0.00 -0.02 0.00 0.00 54.58 52.45 3kr4 n ASN 449 Cb 0.18 -0.41 0.00 0.00 -2.36 0.00 0.00 39.78 37.19 3kr4 n ASN 449 CO 0.00 0.00 0.00 0.61 -1.03 0.00 0.00 177.26 176.84 3kr4 n GLY 450 N 1.16 1.10 3.70 4.83 0.00 0.14 -5.03 105.19 111.09 3kr4 n GLY 450 Ca 0.18 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.78 3kr4 n GLY 450 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3kr4 s LYS 451 N -0.32 4.43 0.06 1.61 1.02 -1.25 -4.76 119.74 120.54 3kr4 s LYS 451 Ca 0.00 1.63 -0.24 0.00 0.02 0.00 0.00 55.97 57.38 3kr4 s LYS 451 Cb 0.00 -3.46 -0.06 0.00 -0.52 0.00 0.00 37.83 33.79 3kr4 s LYS 451 CO 0.00 -0.28 0.73 0.95 -0.92 0.00 0.00 175.35 175.82 3kr4 s THR 452 N 1.54 4.69 -0.09 2.17 -4.23 -1.26 -0.84 115.64 117.61 3kr4 s THR 452 Ca 0.55 1.55 0.02 0.00 -1.18 0.00 0.00 61.69 62.64 3kr4 s THR 452 Cb -0.25 -4.07 0.01 0.00 1.34 0.00 0.00 72.50 69.53 3kr4 s THR 452 CO 0.25 0.42 -0.16 -0.63 -0.54 0.00 0.00 174.62 173.96 3kr4 s ILE 453 N -0.37 1.49 -0.23 2.99 1.01 0.11 -1.84 121.20 124.36 3kr4 s ILE 453 Ca 0.36 -0.67 -0.20 0.00 0.00 0.00 0.00 60.65 60.14 3kr4 s ILE 453 Cb -0.21 -1.34 -0.02 0.00 0.01 0.00 0.00 42.46 40.90 3kr4 s ILE 453 CO 0.22 0.44 0.62 -0.70 0.00 0.00 0.00 174.94 175.52 3kr4 s GLU 454 N 0.74 4.16 -0.29 2.79 2.12 -0.23 -1.18 118.70 126.81 3kr4 s GLU 454 Ca -0.12 0.56 -0.29 0.00 0.36 0.00 0.00 54.97 55.48 3kr4 s GLU 454 Cb -0.16 -3.61 -0.00 0.00 0.26 0.00 0.00 34.13 30.62 3kr4 s GLU 454 CO 0.02 -0.32 1.34 0.08 -0.54 0.00 0.00 175.26 175.85 3kr4 s VAL 455 N 2.18 4.09 -0.13 3.70 1.01 0.54 -1.57 120.40 130.22 3kr4 s VAL 455 Ca 0.27 1.23 0.21 0.00 0.00 0.00 0.00 61.98 63.68 3kr4 s VAL 455 Cb -0.16 -4.11 -0.19 0.00 0.00 0.00 0.00 36.38 31.92 3kr4 s VAL 455 CO 0.09 -0.46 0.66 0.61 0.00 0.00 0.00 175.10 176.00 3kr4 n GLY 456 N 4.36 -1.17 3.34 4.51 0.00 -1.26 0.84 105.19 115.81 3kr4 n GLY 456 Ca 0.15 -0.34 -0.01 0.00 0.00 0.00 0.00 46.02 45.82 3kr4 n GLY 456 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 173.32 173.53 3kr4 s ASN 457 N -5.10 -0.95 0.27 1.61 3.84 -1.26 -4.74 114.94 108.60 3kr4 s ASN 457 Ca -0.05 1.10 0.21 0.00 0.21 0.00 0.00 52.86 54.33 3kr4 s ASN 457 Cb 0.11 1.99 1.01 0.00 -0.55 0.00 0.00 41.25 43.81 3kr4 s ASN 457 CO 0.85 -0.24 1.63 0.35 -2.79 0.00 0.00 177.10 176.90 3kr4 n THR 458 N 5.43 1.02 1.58 -5.21 -2.24 -1.26 -0.90 114.28 112.69 3kr4 n THR 458 Ca -0.07 0.51 0.15 0.00 -2.27 0.00 0.00 64.05 62.37 3kr4 n THR 458 Cb 0.50 -1.47 0.77 0.00 -2.10 0.00 0.00 70.33 68.02 3kr4 n THR 458 CO 0.00 0.00 0.00 -0.67 -0.57 0.00 0.00 175.07 173.83 3kr4 n ASP 459 N -2.18 0.17 -2.97 3.42 2.03 -0.80 -3.62 116.55 112.61 3kr4 n ASP 459 Ca 0.00 -0.54 -0.37 0.00 0.52 0.00 0.00 54.79 54.40 3kr4 n ASP 459 Cb 0.11 -0.14 0.01 0.00 -0.72 0.00 0.00 41.12 40.38 3kr4 n ASP 459 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3kr4 n ALA 460 N -1.07 6.46 0.12 -1.67 0.00 -0.08 -4.68 120.51 119.59 3kr4 n ALA 460 Ca 0.17 -3.92 0.05 0.00 0.00 0.00 0.00 53.44 49.74 3kr4 n ALA 460 Cb 0.22 -2.13 0.02 0.00 0.00 0.00 0.00 19.45 17.56 3kr4 n ALA 460 CO 0.00 0.00 0.00 1.05 0.00 0.00 0.00 177.50 178.55 3kr4 h GLU 461 N 3.32 0.00 -0.60 0.00 9.09 -1.79 -3.35 114.58 121.25 3kr4 h GLU 461 Ca 0.53 0.00 -0.10 0.00 0.05 0.00 0.00 59.36 59.84 3kr4 h GLU 461 Cb 0.27 0.00 -0.02 0.00 -1.65 0.00 0.00 28.75 27.35 3kr4 h GLU 461 CO 1.26 0.28 -0.01 0.78 0.05 0.00 0.00 179.01 181.37 3kr4 h GLY 462 N 3.72 1.14 2.00 1.06 0.00 -1.92 -2.33 103.07 106.75 3kr4 h GLY 462 Ca -0.04 -0.85 -0.06 0.00 0.00 0.00 0.00 47.33 46.38 3kr4 h GLY 462 CO 0.04 0.78 -0.31 0.07 0.00 0.00 0.00 176.54 177.12 3kr4 h ARG 463 N 0.96 0.00 -0.32 4.80 0.11 -1.94 -0.32 114.38 117.67 3kr4 h ARG 463 Ca 0.17 0.00 -0.10 0.00 0.10 0.00 0.00 59.98 60.15 3kr4 h ARG 463 Cb 0.57 0.00 -0.01 0.00 1.11 0.00 0.00 29.97 31.64 3kr4 h ARG 463 CO 0.03 0.31 -0.19 -0.07 0.10 0.00 0.00 179.97 180.15 3kr4 h LEU 464 N 0.00 0.72 -0.51 0.08 3.38 -1.58 -0.02 115.31 117.38 3kr4 h LEU 464 Ca -0.00 -0.42 -0.12 0.00 0.09 0.00 0.00 57.88 57.42 3kr4 h LEU 464 Cb 0.55 -0.20 -0.02 0.00 0.09 0.00 0.00 40.66 41.08 3kr4 h LEU 464 CO 0.04 0.98 -0.15 0.71 0.09 0.00 0.00 178.44 180.11 3kr4 h THR 465 N 0.45 1.27 -0.16 0.22 1.35 -1.22 -2.96 112.91 111.86 3kr4 h THR 465 Ca 0.07 -1.31 -0.08 0.00 -0.55 0.00 0.00 66.41 64.54 3kr4 h THR 465 Cb 0.73 1.05 -0.01 0.00 -1.73 0.00 0.00 68.15 68.19 3kr4 h THR 465 CO 0.05 0.46 -0.24 -0.07 -0.25 0.00 0.00 175.52 175.47 3kr4 h LEU 466 N 0.86 0.28 -0.13 3.87 3.38 -1.01 -1.80 115.31 120.76 3kr4 h LEU 466 Ca 0.12 -0.08 0.05 0.00 0.09 0.00 0.00 57.88 58.06 3kr4 h LEU 466 Cb 0.72 -0.08 -0.06 0.00 0.09 0.00 0.00 40.66 41.34 3kr4 h LEU 466 CO 0.06 0.53 -0.26 0.00 0.09 0.00 0.00 178.44 178.86 3kr4 h ALA 467 N 1.49 -0.25 -0.17 1.53 0.00 -0.82 0.20 119.26 121.25 3kr4 h ALA 467 Ca 0.04 0.04 -0.12 0.00 0.00 0.00 0.00 54.91 54.86 3kr4 h ALA 467 Cb 0.57 0.50 -0.01 0.00 0.00 0.00 0.00 17.79 18.85 3kr4 h ALA 467 CO 0.04 -0.72 -0.43 -0.44 0.00 0.00 0.00 179.25 177.70 3kr4 h ASP 468 N -0.32 0.42 -0.14 0.00 3.32 -1.50 -2.02 116.42 116.18 3kr4 h ASP 468 Ca 0.10 -0.19 -0.08 0.00 0.02 0.00 0.00 57.03 56.88 3kr4 h ASP 468 Cb 0.48 -0.12 -0.02 0.00 0.22 0.00 0.00 39.33 39.89 3kr4 h ASP 468 CO -0.32 0.80 -0.17 0.00 -1.72 0.00 0.00 179.24 177.84 3kr4 h ALA 469 N 1.22 1.15 -0.29 3.45 0.00 -0.88 -2.03 119.26 121.88 3kr4 h ALA 469 Ca 0.03 -0.30 -0.16 0.00 0.00 0.00 0.00 54.91 54.47 3kr4 h ALA 469 Cb 0.89 -0.14 -0.00 0.00 0.00 0.00 0.00 17.79 18.55 3kr4 h ALA 469 CO 0.07 0.54 -0.45 -0.07 0.00 0.00 0.00 179.25 179.34 3kr4 h LEU 470 N 0.49 0.91 -0.55 0.00 3.38 -0.27 0.11 115.31 119.38 3kr4 h LEU 470 Ca 0.08 -0.51 0.00 0.00 0.09 0.00 0.00 57.88 57.54 3kr4 h LEU 470 Cb 0.57 -0.26 -0.03 0.00 0.09 0.00 0.00 40.66 41.04 3kr4 h LEU 470 CO 0.04 1.25 0.36 0.58 0.09 0.00 0.00 178.44 180.75 3kr4 h VAL 471 N 0.59 1.15 -0.36 1.22 2.07 -1.31 0.19 116.25 119.81 3kr4 h VAL 471 Ca 0.03 -0.28 -0.00 0.00 0.82 0.00 0.00 66.70 67.27 3kr4 h VAL 471 Cb 1.06 0.35 -0.02 0.00 -1.52 0.00 0.00 31.29 31.16 3kr4 h VAL 471 CO 0.10 0.14 0.21 0.22 0.02 0.00 0.00 177.57 178.27 3kr4 h TYR 472 N 0.74 0.47 -0.22 1.57 3.20 -1.26 -2.32 116.97 119.15 3kr4 h TYR 472 Ca 0.20 -0.00 0.02 0.00 3.14 0.00 0.00 58.73 62.09 3kr4 h TYR 472 Cb -0.07 -0.15 -0.02 0.00 1.54 0.00 0.00 36.73 38.02 3kr4 h TYR 472 CO -0.03 0.34 0.08 0.00 -1.64 0.00 0.00 178.16 176.91 3kr4 h ALA 473 N 1.09 0.24 -0.72 1.82 0.00 -0.35 -2.66 119.26 118.68 3kr4 h ALA 473 Ca 0.13 0.02 -0.00 0.00 0.00 0.00 0.00 54.91 55.06 3kr4 h ALA 473 Cb 0.01 0.00 -0.04 0.00 0.00 0.00 0.00 17.79 17.77 3kr4 h ALA 473 CO -0.02 -0.34 0.43 1.49 0.00 0.00 0.00 179.25 180.81 3kr4 h GLU 474 N 0.18 0.97 0.00 0.00 4.81 -0.89 -1.64 114.58 118.01 3kr4 h GLU 474 Ca 0.09 -0.08 -0.00 0.00 -0.13 0.00 0.00 59.36 59.24 3kr4 h GLU 474 Cb 0.06 -0.21 -0.00 0.00 0.63 0.00 0.00 28.75 29.23 3kr4 h GLU 474 CO -0.09 0.68 -0.00 0.87 -0.73 0.00 0.00 179.01 179.73 3kr4 h LYS 475 N 0.99 0.00 0.00 1.92 1.57 -1.06 -0.91 116.57 119.08 3kr4 h LYS 475 Ca 0.26 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 59.04 3kr4 h LYS 475 Cb -0.04 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.27 3kr4 h LYS 475 CO -0.05 0.00 0.00 -0.07 -0.57 0.00 0.00 179.45 178.77 3kr4 h LEU 476 N 0.00 0.00 -2.28 2.94 3.38 -1.15 -3.47 115.31 114.73 3kr4 h LEU 476 Ca -0.00 0.00 -0.17 0.00 0.09 0.00 0.00 57.88 57.80 3kr4 h LEU 476 Cb 0.02 0.00 0.11 0.00 0.09 0.00 0.00 40.66 40.88 3kr4 h LEU 476 CO 0.00 0.00 -0.47 0.61 0.09 0.00 0.00 178.44 178.67 3kr4 n GLY 477 N -0.50 -0.16 3.98 0.83 0.00 -0.35 -5.06 105.19 103.92 3kr4 n GLY 477 Ca -0.00 0.05 -0.20 0.00 0.00 0.00 0.00 46.02 45.87 3kr4 n GLY 477 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3kr4 s VAL 478 N -3.22 3.83 0.01 1.61 -7.23 -1.26 -4.94 120.40 109.20 3kr4 s VAL 478 Ca 0.14 -0.79 -0.12 0.00 -1.81 0.00 0.00 61.98 59.40 3kr4 s VAL 478 Cb -0.02 -3.36 -0.33 0.00 0.56 0.00 0.00 36.38 33.23 3kr4 s VAL 478 CO 0.42 -0.19 0.92 0.44 -0.31 0.00 0.00 175.10 176.39 3kr4 h ASP 479 N 0.62 0.71 -4.00 4.85 3.32 -0.49 -3.47 116.42 117.96 3kr4 h ASP 479 Ca -0.45 -0.84 -0.41 0.00 0.02 0.00 0.00 57.03 55.35 3kr4 h ASP 479 Cb 1.26 -0.23 -0.29 0.00 0.22 0.00 0.00 39.33 40.29 3kr4 h ASP 479 CO 0.54 1.67 -0.78 -0.31 -1.72 0.00 0.00 179.24 178.63 3kr4 s TYR 480 N -2.60 0.89 -0.13 4.55 2.02 -1.12 -3.97 117.35 116.99 3kr4 s TYR 480 Ca -0.10 -0.18 0.02 0.00 -0.37 0.00 0.00 57.07 56.44 3kr4 s TYR 480 Cb 0.05 -0.59 -0.00 0.00 -0.40 0.00 0.00 41.96 41.02 3kr4 s TYR 480 CO 0.91 -0.04 -0.19 0.42 -1.57 0.00 0.00 175.55 175.08 3kr4 s ILE 481 N -0.12 2.38 -0.11 2.71 1.01 -0.52 -0.94 121.20 125.62 3kr4 s ILE 481 Ca 0.02 -0.88 0.01 0.00 0.00 0.00 0.00 60.65 59.80 3kr4 s ILE 481 Cb -0.05 -1.96 0.02 0.00 0.01 0.00 0.00 42.46 40.47 3kr4 s ILE 481 CO -0.00 0.54 -0.14 -0.69 0.00 0.00 0.00 174.94 174.65 3kr4 s VAL 482 N 0.60 1.43 0.13 2.92 1.01 -0.67 -1.77 120.40 124.04 3kr4 s VAL 482 Ca -0.11 -0.58 0.05 0.00 0.00 0.00 0.00 61.98 61.34 3kr4 s VAL 482 Cb -0.16 -1.32 -0.04 0.00 0.00 0.00 0.00 36.38 34.85 3kr4 s VAL 482 CO 0.03 0.43 0.07 1.51 0.00 0.00 0.00 175.10 177.14 3kr4 s ASP 483 N 1.15 5.30 -0.03 3.32 1.47 -0.33 -1.14 116.67 126.41 3kr4 s ASP 483 Ca -0.03 -0.15 0.02 0.00 1.18 0.00 0.00 52.55 53.56 3kr4 s ASP 483 Cb -0.14 -1.33 0.01 0.00 -0.34 0.00 0.00 42.92 41.11 3kr4 s ASP 483 CO -0.04 0.12 -0.06 -0.51 0.68 0.00 0.00 175.17 175.36 3kr4 s ILE 484 N -1.57 0.60 -0.28 2.11 2.07 0.15 -0.68 121.20 123.61 3kr4 s ILE 484 Ca 0.29 -0.24 -0.23 0.00 -1.41 0.00 0.00 60.65 59.07 3kr4 s ILE 484 Cb -0.11 -0.56 0.09 0.00 0.13 0.00 0.00 42.46 42.00 3kr4 s ILE 484 CO 0.21 0.21 0.78 0.00 -1.91 0.00 0.00 174.94 174.23 3kr4 s ALA 485 N 0.39 -1.86 -1.43 1.50 0.00 -0.62 -1.55 121.76 118.20 3kr4 s ALA 485 Ca -0.05 2.09 -0.12 0.00 0.00 0.00 0.00 51.96 53.88 3kr4 s ALA 485 Cb -0.09 -1.30 0.06 0.00 0.00 0.00 0.00 23.12 21.78 3kr4 s ALA 485 CO 0.00 -0.33 2.22 0.25 0.00 0.00 0.00 175.76 177.90 3kr4 n THR 486 N 2.99 3.82 -0.01 0.00 -2.24 -1.26 -0.37 114.28 117.21 3kr4 n THR 486 Ca -0.15 -3.36 -0.22 0.00 -2.27 0.00 0.00 64.05 58.05 3kr4 n THR 486 Cb 0.56 -2.53 -0.14 0.00 -2.10 0.00 0.00 70.33 66.13 3kr4 n THR 486 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 3kr4 n LEU 487 N 5.13 2.53 -3.86 3.22 7.94 -1.26 -4.72 117.00 125.98 3kr4 n LEU 487 Ca 0.52 0.24 -0.19 0.00 -1.11 0.00 0.00 56.01 55.47 3kr4 n LEU 487 Cb 0.36 -1.10 -0.16 0.00 0.53 0.00 0.00 43.42 43.05 3kr4 n LEU 487 CO 0.87 0.77 -0.39 0.42 -1.11 0.00 0.00 177.39 177.95 3kr4 s THR 488 N -2.53 0.36 0.52 1.96 -4.23 -1.26 -4.94 115.64 105.52 3kr4 s THR 488 Ca -0.23 -0.02 0.30 0.00 -1.18 0.00 0.00 61.69 60.56 3kr4 s THR 488 Cb 0.07 -0.42 0.34 0.00 1.34 0.00 0.00 72.50 73.82 3kr4 s THR 488 CO 0.74 0.19 2.19 1.23 -0.54 0.00 0.00 174.62 178.43 3kr4 h GLY 489 N 7.23 0.00 1.55 3.99 0.00 -1.94 -2.42 103.07 111.49 3kr4 h GLY 489 Ca -0.40 0.00 0.03 0.00 0.00 0.00 0.00 47.33 46.96 3kr4 h GLY 489 CO 0.47 0.00 0.19 0.00 0.00 0.00 0.00 176.54 177.20 3kr4 h ALA 490 N 1.95 1.54 -0.64 3.60 0.00 -1.96 -2.06 119.26 121.68 3kr4 h ALA 490 Ca -0.00 -0.00 0.14 0.00 0.00 0.00 0.00 54.91 55.05 3kr4 h ALA 490 Cb 0.13 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 17.90 3kr4 h ALA 490 CO 0.01 -0.25 0.44 0.52 0.00 0.00 0.00 179.25 179.97 3kr4 h MET 491 N 0.00 0.26 0.00 0.00 2.86 -1.82 0.30 114.93 116.53 3kr4 h MET 491 Ca 0.05 -0.02 -0.04 0.00 -2.06 0.00 0.00 59.70 57.64 3kr4 h MET 491 Cb 0.44 -0.06 -0.01 0.00 0.06 0.00 0.00 31.60 32.04 3kr4 h MET 491 CO -0.00 0.17 -0.19 -0.07 1.06 0.00 0.00 176.91 177.88 3kr4 h LEU 492 N 0.27 0.00 0.00 1.22 3.38 -1.60 0.10 115.31 118.69 3kr4 h LEU 492 Ca 0.31 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.27 3kr4 h LEU 492 Cb 0.84 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.59 3kr4 h LEU 492 CO -0.07 0.19 -0.71 1.88 0.09 0.00 0.00 178.44 179.82 3kr4 h TYR 493 N 0.00 0.00 0.00 1.13 -1.99 -1.12 -3.24 116.97 111.75 3kr4 h TYR 493 Ca -0.00 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.73 3kr4 h TYR 493 Cb 0.38 0.00 0.00 0.00 2.00 0.00 0.00 36.73 39.11 3kr4 h TYR 493 CO 0.00 0.04 -0.71 -1.13 -0.00 0.00 0.00 178.16 176.36 3kr4 n SER 494 N -2.83 1.44 -0.04 3.88 3.41 -0.96 -4.79 113.62 113.73 3kr4 n SER 494 Ca 0.01 0.24 0.02 0.00 -0.26 0.00 0.00 58.87 58.88 3kr4 n SER 494 Cb 0.56 -0.65 -0.16 0.00 -0.26 0.00 0.00 64.21 63.70 3kr4 n SER 494 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 3kr4 n LEU 495 N -3.95 0.07 0.00 1.04 4.77 -0.63 -5.10 117.00 113.21 3kr4 n LEU 495 Ca -0.10 0.03 0.00 0.00 -0.03 0.00 0.00 56.01 55.91 3kr4 n LEU 495 Cb 0.37 0.20 0.00 0.00 -2.33 0.00 0.00 43.42 41.66 3kr4 n LEU 495 CO 0.15 0.21 0.00 0.61 -1.33 0.00 0.00 177.39 177.02 3kr4 n GLY 496 N 1.46 -0.42 0.07 -0.72 0.00 0.26 -4.38 105.19 101.47 3kr4 n GLY 496 Ca -0.16 -1.36 0.12 0.00 0.00 0.00 0.00 46.02 44.62 3kr4 n GLY 496 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 3kr4 n THR 497 N 0.00 0.00 -0.09 2.61 -2.24 -1.26 -4.28 114.28 109.01 3kr4 n THR 497 Ca 0.00 -0.04 -0.22 0.00 -2.27 0.00 0.00 64.05 61.52 3kr4 n THR 497 Cb 0.00 0.42 -0.12 0.00 -2.10 0.00 0.00 70.33 68.53 3kr4 n THR 497 CO 0.00 0.00 0.00 -1.20 -0.57 0.00 0.00 175.07 173.30 3kr4 n SER 498 N -1.27 2.00 -4.39 3.42 7.64 -1.26 -4.24 113.62 115.52 3kr4 n SER 498 Ca 0.07 0.13 -0.33 0.00 1.01 0.00 0.00 58.87 59.75 3kr4 n SER 498 Cb 0.34 -0.69 -0.14 0.00 -1.01 0.00 0.00 64.21 62.71 3kr4 n SER 498 CO 0.00 0.00 0.00 -0.31 -3.01 0.00 0.00 175.04 171.72 3kr4 s TYR 499 N -2.51 2.71 0.52 1.43 4.12 -1.26 -4.57 117.35 117.79 3kr4 s TYR 499 Ca -0.32 -0.50 -0.08 0.00 0.02 0.00 0.00 57.07 56.20 3kr4 s TYR 499 Cb 0.09 -1.73 -0.04 0.00 -1.52 0.00 0.00 41.96 38.77 3kr4 s TYR 499 CO 0.62 -0.08 0.87 0.00 0.02 0.00 0.00 175.55 176.98 3kr4 s ALA 500 N -0.11 3.29 -0.07 3.71 0.00 -0.72 -4.59 121.76 123.27 3kr4 s ALA 500 Ca -0.02 -0.33 -0.05 0.00 0.00 0.00 0.00 51.96 51.56 3kr4 s ALA 500 Cb -0.14 -2.77 -0.04 0.00 0.00 0.00 0.00 23.12 20.17 3kr4 s ALA 500 CO 0.04 -0.43 0.14 0.20 0.00 0.00 0.00 175.76 175.70 3kr4 s GLY 501 N -4.04 2.14 -0.05 0.00 0.00 -1.13 -0.21 107.32 104.03 3kr4 s GLY 501 Ca 0.50 -0.71 0.06 0.00 0.00 0.00 0.00 44.72 44.58 3kr4 s GLY 501 CO 0.47 -0.50 -0.23 0.54 0.00 0.00 0.00 173.10 173.37 3kr4 s VAL 502 N -1.13 1.89 0.15 1.40 0.11 -0.52 -0.82 120.40 121.49 3kr4 s VAL 502 Ca 0.19 -0.98 0.08 0.00 -2.93 0.00 0.00 61.98 58.34 3kr4 s VAL 502 Cb -0.12 -1.60 -0.04 0.00 -1.53 0.00 0.00 36.38 33.09 3kr4 s VAL 502 CO 0.09 0.53 -0.18 -0.36 -3.33 0.00 0.00 175.10 171.85 3kr4 s PHE 503 N -0.17 1.78 0.07 1.54 0.08 0.05 -1.36 117.98 119.97 3kr4 s PHE 503 Ca -0.02 -0.47 -0.27 0.00 0.12 0.00 0.00 56.93 56.30 3kr4 s PHE 503 Cb -0.13 -0.91 0.09 0.00 -0.57 0.00 0.00 43.02 41.51 3kr4 s PHE 503 CO 0.03 0.29 1.15 0.20 -0.10 0.00 0.00 175.22 176.79 3kr4 s GLY 504 N -2.51 -0.19 0.00 4.36 0.00 -1.26 -0.26 107.32 107.46 3kr4 s GLY 504 Ca 0.13 0.19 0.21 0.00 0.00 0.00 0.00 44.72 45.25 3kr4 s GLY 504 CO 0.06 1.69 1.50 1.16 0.00 0.00 0.00 173.10 177.51 3kr4 n ASN 505 N -0.78 3.66 -3.44 1.64 0.23 -0.54 -4.81 115.26 111.23 3kr4 n ASN 505 Ca -0.04 -2.00 -0.08 0.00 -0.53 0.00 0.00 54.58 51.93 3kr4 n ASN 505 Cb 0.61 -0.45 -0.08 0.00 -2.08 0.00 0.00 39.78 37.78 3kr4 n ASN 505 CO 0.00 0.00 0.00 0.21 -0.93 0.00 0.00 177.26 176.54 3kr4 s ASN 506 N -1.02 -0.05 0.27 0.53 3.84 -1.26 -4.88 114.94 112.36 3kr4 s ASN 506 Ca 0.46 0.53 0.02 0.00 0.21 0.00 0.00 52.86 54.08 3kr4 s ASN 506 Cb 0.24 1.28 0.36 0.00 -0.55 0.00 0.00 41.25 42.58 3kr4 s ASN 506 CO 0.31 -0.27 1.68 1.05 -2.79 0.00 0.00 177.10 177.08 3kr4 h GLU 507 N 8.17 0.47 -0.75 0.43 -0.00 -1.96 -1.70 114.58 119.23 3kr4 h GLU 507 Ca -0.19 -0.20 -0.01 0.00 -0.00 0.00 0.00 59.36 58.96 3kr4 h GLU 507 Cb 1.14 -0.02 -0.04 0.00 -0.00 0.00 0.00 28.75 29.84 3kr4 h GLU 507 CO 0.22 0.73 0.41 0.93 -0.00 0.00 0.00 179.01 181.31 3kr4 h GLU 508 N 0.40 1.05 -0.19 1.06 3.07 -1.99 0.03 114.58 118.00 3kr4 h GLU 508 Ca 0.05 -0.12 -0.02 0.00 -0.50 0.00 0.00 59.36 58.77 3kr4 h GLU 508 Cb 0.76 -0.21 -0.01 0.00 -0.84 0.00 0.00 28.75 28.45 3kr4 h GLU 508 CO 0.06 0.78 0.03 1.25 -1.40 0.00 0.00 179.01 179.73 3kr4 h LEU 509 N 1.04 0.31 -0.46 1.33 5.85 -1.91 -1.48 115.31 120.00 3kr4 h LEU 509 Ca 0.26 -0.26 0.09 0.00 0.84 0.00 0.00 57.88 58.82 3kr4 h LEU 509 Cb 0.03 -0.08 -0.08 0.00 0.37 0.00 0.00 40.66 40.90 3kr4 h LEU 509 CO -0.04 0.49 -0.04 0.40 -0.34 0.00 0.00 178.44 178.90 3kr4 h ILE 510 N 0.12 0.61 -0.77 4.05 2.04 -1.10 -1.03 117.51 121.43 3kr4 h ILE 510 Ca 0.06 -0.02 0.01 0.00 1.00 0.00 0.00 64.86 65.91 3kr4 h ILE 510 Cb 0.31 0.53 -0.04 0.00 -0.74 0.00 0.00 36.82 36.88 3kr4 h ILE 510 CO 0.00 0.01 0.51 0.78 0.00 0.00 0.00 178.15 179.45 3kr4 h ASN 511 N 0.07 0.87 -0.67 1.72 2.35 -0.78 -0.30 115.58 118.84 3kr4 h ASN 511 Ca 0.23 -0.02 0.02 0.00 -0.55 0.00 0.00 56.30 55.97 3kr4 h ASN 511 Cb 0.34 -0.22 -0.04 0.00 0.05 0.00 0.00 38.32 38.46 3kr4 h ASN 511 CO -0.41 0.63 0.44 0.11 -1.65 0.00 0.00 177.43 176.54 3kr4 h LYS 512 N 1.03 0.85 -0.47 0.81 1.57 -0.66 0.18 116.57 119.88 3kr4 h LYS 512 Ca 0.28 -0.05 -0.01 0.00 -1.87 0.00 0.00 60.65 59.00 3kr4 h LYS 512 Cb -0.11 -0.19 -0.02 0.00 0.08 0.00 0.00 32.23 31.99 3kr4 h LYS 512 CO -0.06 0.56 0.26 0.82 -0.57 0.00 0.00 179.45 180.46 3kr4 h ILE 513 N 0.87 1.16 -0.60 1.86 1.08 -0.54 -1.23 117.51 120.12 3kr4 h ILE 513 Ca 0.26 -0.40 -0.07 0.00 -0.39 0.00 0.00 64.86 64.26 3kr4 h ILE 513 Cb -0.05 0.58 -0.03 0.00 -3.07 0.00 0.00 36.82 34.25 3kr4 h ILE 513 CO -0.08 0.17 0.10 -0.07 -0.69 0.00 0.00 178.15 177.58 3kr4 h LEU 514 N 0.62 0.92 -0.49 1.44 3.38 -0.80 0.23 115.31 120.59 3kr4 h LEU 514 Ca 0.16 -0.20 -0.02 0.00 0.09 0.00 0.00 57.88 57.92 3kr4 h LEU 514 Cb 0.04 -0.24 -0.02 0.00 0.09 0.00 0.00 40.66 40.52 3kr4 h LEU 514 CO -0.03 0.92 0.24 -0.61 0.09 0.00 0.00 178.44 179.05 3kr4 h GLN 515 N 0.91 0.71 -0.28 1.13 5.75 -0.83 -1.27 115.11 121.23 3kr4 h GLN 515 Ca 0.19 -0.10 -0.03 0.00 -0.15 0.00 0.00 58.65 58.55 3kr4 h GLN 515 Cb 0.40 -0.13 -0.02 0.00 1.07 0.00 0.00 27.48 28.80 3kr4 h GLN 515 CO 0.01 0.59 0.02 0.77 -2.65 0.00 0.00 178.83 177.57 3kr4 h SER 516 N 0.65 0.37 -0.82 -0.69 0.02 -0.69 -0.76 113.55 111.63 3kr4 h SER 516 Ca 0.17 -0.05 -0.01 0.00 -0.84 0.00 0.00 61.79 61.05 3kr4 h SER 516 Cb 0.11 -0.10 -0.04 0.00 0.14 0.00 0.00 62.40 62.52 3kr4 h SER 516 CO -0.02 0.42 0.47 -1.28 -1.14 0.00 0.00 176.83 175.28 3kr4 h SER 517 N 0.40 1.00 -0.05 3.07 0.87 -0.17 -0.37 113.55 118.31 3kr4 h SER 517 Ca 0.09 -0.08 -0.00 0.00 -1.23 0.00 0.00 61.79 60.56 3kr4 h SER 517 Cb 0.24 -0.25 -0.00 0.00 -0.44 0.00 0.00 62.40 61.94 3kr4 h SER 517 CO 0.00 0.80 0.02 0.50 -0.53 0.00 0.00 176.83 177.62 3kr4 h LYS 518 N 1.13 0.07 0.00 2.24 3.64 -0.04 -2.02 116.57 121.59 3kr4 h LYS 518 Ca 0.29 -0.01 -0.12 0.00 -1.27 0.00 0.00 60.65 59.54 3kr4 h LYS 518 Cb -0.00 -0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 31.79 3kr4 h LYS 518 CO -0.05 0.23 -0.57 1.79 -2.27 0.00 0.00 179.45 178.59 3kr4 h THR 519 N -0.11 0.99 0.00 1.00 1.35 -1.16 -3.15 112.91 111.83 3kr4 h THR 519 Ca 0.01 -2.35 0.00 0.00 -0.55 0.00 0.00 66.41 63.52 3kr4 h THR 519 Cb 0.19 2.45 0.00 0.00 -1.73 0.00 0.00 68.15 69.07 3kr4 h THR 519 CO -0.00 0.56 -0.25 0.77 -0.25 0.00 0.00 175.52 176.34 3kr4 h SER 520 N 0.00 0.00 -2.70 5.36 4.64 -1.09 -3.47 113.55 116.29 3kr4 h SER 520 Ca -0.01 -0.08 -0.41 0.00 -0.47 0.00 0.00 61.79 60.82 3kr4 h SER 520 Cb 1.41 0.00 -0.04 0.00 -0.31 0.00 0.00 62.40 63.46 3kr4 h SER 520 CO 0.07 0.04 -0.50 0.59 -0.87 0.00 0.00 176.83 176.16 3kr4 n ASN 521 N -2.24 -5.79 -4.33 4.97 3.02 -0.77 -4.86 115.26 105.27 3kr4 n ASN 521 Ca 0.05 0.08 -0.41 0.00 -0.03 0.00 0.00 54.58 54.26 3kr4 n ASN 521 Cb 0.44 -4.87 -0.10 0.00 -0.61 0.00 0.00 39.78 34.64 3kr4 n ASN 521 CO 0.00 0.00 0.00 -1.61 -2.62 0.00 0.00 177.26 173.03 3kr4 s GLU 522 N -4.83 2.74 0.15 3.52 2.02 -1.15 -4.90 118.70 116.25 3kr4 s GLU 522 Ca 0.00 -1.30 -0.30 0.00 0.02 0.00 0.00 54.97 53.39 3kr4 s GLU 522 Cb 0.00 -3.81 -0.07 0.00 0.10 0.00 0.00 34.13 30.35 3kr4 s GLU 522 CO 0.00 -0.87 1.15 -1.25 0.02 0.00 0.00 175.26 174.31 3kr4 s PRO 523 N 1.50 4.52 0.04 0.39 0.04 -1.26 -4.53 135.00 135.71 3kr4 s PRO 523 Ca 0.03 1.78 0.03 0.00 0.04 0.00 0.00 61.00 62.87 3kr4 s PRO 523 Cb -0.22 -3.28 -0.02 0.00 0.04 0.00 0.00 34.50 31.02 3kr4 s PRO 523 CO 0.04 -0.05 -0.09 0.08 0.04 0.00 0.00 177.00 177.02 3kr4 s VAL 524 N 0.12 0.65 -0.03 -0.36 1.01 -1.26 -1.75 120.40 118.78 3kr4 s VAL 524 Ca 0.53 -1.05 0.03 0.00 0.00 0.00 0.00 61.98 61.49 3kr4 s VAL 524 Cb -0.30 -0.68 0.00 0.00 0.00 0.00 0.00 36.38 35.40 3kr4 s VAL 524 CO 0.34 -0.30 -0.11 0.86 0.00 0.00 0.00 175.10 175.89 3kr4 s TRP 525 N -1.24 1.17 -0.05 5.22 -0.11 0.70 -4.88 118.94 119.74 3kr4 s TRP 525 Ca -0.07 -0.31 -0.30 0.00 1.22 0.00 0.00 56.10 56.64 3kr4 s TRP 525 Cb -0.09 -0.82 -0.04 0.00 -1.50 0.00 0.00 33.47 31.02 3kr4 s TRP 525 CO 0.01 -0.12 1.25 -0.46 -4.62 0.00 0.00 176.95 173.01 3kr4 s TRP 526 N 0.15 3.07 0.10 5.86 -0.00 -1.26 -1.43 118.94 125.43 3kr4 s TRP 526 Ca -0.03 1.10 0.10 0.00 -0.00 0.00 0.00 56.10 57.27 3kr4 s TRP 526 Cb -0.09 -3.49 -0.04 0.00 -0.00 0.00 0.00 33.47 29.85 3kr4 s TRP 526 CO 0.01 -1.62 -0.26 -0.51 -0.00 0.00 0.00 176.95 174.57 3kr4 s LEU 527 N 2.40 2.27 0.41 5.86 1.43 -0.47 -4.91 118.68 125.67 3kr4 s LEU 527 Ca 0.58 -0.70 -0.11 0.00 -1.03 0.00 0.00 54.13 52.86 3kr4 s LEU 527 Cb -0.26 -1.22 -0.07 0.00 0.03 0.00 0.00 46.19 44.68 3kr4 s LEU 527 CO 0.22 0.20 0.78 -2.16 0.23 0.00 0.00 176.35 175.62 3kr4 s PRO 528 N -1.80 3.81 -0.46 1.29 0.04 -1.26 -4.37 135.00 132.25 3kr4 s PRO 528 Ca 0.13 0.53 -0.13 0.00 0.04 0.00 0.00 61.00 61.57 3kr4 s PRO 528 Cb -0.10 -2.37 0.09 0.00 0.04 0.00 0.00 34.50 32.15 3kr4 s PRO 528 CO 0.05 -0.04 0.36 0.42 0.04 0.00 0.00 177.00 177.82 3kr4 s ILE 529 N -2.36 4.79 -0.54 0.56 1.01 -1.26 -4.82 121.20 118.58 3kr4 s ILE 529 Ca 0.52 -1.30 -0.21 0.00 0.00 0.00 0.00 60.65 59.66 3kr4 s ILE 529 Cb -0.10 -3.93 0.05 0.00 0.01 0.00 0.00 42.46 38.49 3kr4 s ILE 529 CO 0.30 -0.60 0.77 -0.63 0.00 0.00 0.00 174.94 174.77 3kr4 s ILE 530 N 1.54 4.65 0.47 2.92 1.01 -1.26 -4.92 121.20 125.61 3kr4 s ILE 530 Ca 0.04 -0.22 0.25 0.00 0.00 0.00 0.00 60.65 60.72 3kr4 s ILE 530 Cb -0.25 -4.42 0.29 0.00 0.01 0.00 0.00 42.46 38.09 3kr4 s ILE 530 CO 0.04 -0.98 2.11 0.78 0.00 0.00 0.00 174.94 176.89 3kr4 h ASN 531 N 9.16 0.00 -0.76 3.58 2.35 -1.99 -1.83 115.58 126.09 3kr4 h ASN 531 Ca -0.27 0.00 0.22 0.00 -0.55 0.00 0.00 56.30 55.70 3kr4 h ASN 531 Cb 1.08 0.00 -0.03 0.00 0.05 0.00 0.00 38.32 39.42 3kr4 h ASN 531 CO 1.03 0.10 0.62 -0.33 -1.65 0.00 0.00 177.43 177.19 3kr4 h GLU 532 N 0.00 0.00 0.00 0.81 3.07 -2.05 -1.33 114.58 115.08 3kr4 h GLU 532 Ca -0.00 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 58.86 3kr4 h GLU 532 Cb 0.23 0.00 0.00 0.00 -0.84 0.00 0.00 28.75 28.14 3kr4 h GLU 532 CO 0.01 0.00 -0.28 0.66 -1.40 0.00 0.00 179.01 178.00 3kr4 n TYR 533 N -4.03 0.27 -0.31 4.33 0.53 -0.69 -4.23 117.16 113.04 3kr4 n TYR 533 Ca 0.15 0.08 0.08 0.00 -1.02 0.00 0.00 57.90 57.19 3kr4 n TYR 533 Cb 0.89 -0.53 0.29 0.00 -1.03 0.00 0.00 39.34 38.96 3kr4 n TYR 533 CO 0.00 0.00 0.00 -0.09 -1.02 0.00 0.00 176.86 175.75 3kr4 h ARG 534 N 0.00 0.86 -0.10 -0.72 9.65 -1.39 -1.74 114.38 120.94 3kr4 h ARG 534 Ca 0.00 -0.05 0.03 0.00 -1.10 0.00 0.00 59.98 58.86 3kr4 h ARG 534 Cb 0.59 -0.19 -0.00 0.00 -1.39 0.00 0.00 29.97 28.97 3kr4 h ARG 534 CO 0.00 0.57 0.10 0.00 2.80 0.00 0.00 179.97 183.44 3kr4 h ALA 535 N 1.56 1.74 0.00 2.80 0.00 -1.77 -0.78 119.26 122.80 3kr4 h ALA 535 Ca 0.45 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.35 3kr4 h ALA 535 Cb 0.49 0.01 0.00 0.00 0.00 0.00 0.00 17.79 18.29 3kr4 h ALA 535 CO -0.21 -0.15 0.00 0.25 0.00 0.00 0.00 179.25 179.14 3kr4 n THR 536 N -3.93 0.91 0.66 0.00 -2.24 -0.65 -1.63 114.28 107.41 3kr4 n THR 536 Ca -0.01 0.25 0.10 0.00 -2.27 0.00 0.00 64.05 62.13 3kr4 n THR 536 Cb 0.21 -1.12 0.27 0.00 -2.10 0.00 0.00 70.33 67.59 3kr4 n THR 536 CO 0.00 0.00 0.00 0.18 -0.57 0.00 0.00 175.07 174.68 3kr4 n LEU 537 N -1.97 2.56 -4.58 3.22 4.77 -0.30 -4.43 117.00 116.27 3kr4 n LEU 537 Ca 0.02 -1.16 -0.42 0.00 -0.03 0.00 0.00 56.01 54.42 3kr4 n LEU 537 Cb 0.20 -0.23 -0.02 0.00 -2.33 0.00 0.00 43.42 41.03 3kr4 n LEU 537 CO 0.17 0.58 1.27 0.20 -1.33 0.00 0.00 177.39 178.28 3kr4 s ASN 538 N -1.34 6.15 0.42 -1.43 0.01 -0.64 -0.22 114.94 117.88 3kr4 s ASN 538 Ca 0.35 0.48 -0.23 0.00 -0.71 0.00 0.00 52.86 52.75 3kr4 s ASN 538 Cb 0.19 -2.54 -0.09 0.00 0.41 0.00 0.00 41.25 39.22 3kr4 s ASN 538 CO 0.27 -1.65 1.05 -0.55 -1.51 0.00 0.00 177.10 174.71 3kr4 s SER 539 N 4.48 6.62 0.38 -1.22 0.15 -1.26 -4.81 113.70 118.04 3kr4 s SER 539 Ca 0.57 2.02 0.12 0.00 0.70 0.00 0.00 55.95 59.36 3kr4 s SER 539 Cb -0.12 -2.58 0.76 0.00 -1.71 0.00 0.00 66.02 62.37 3kr4 s SER 539 CO 0.27 -0.59 1.86 0.50 1.20 0.00 0.00 173.24 176.49 3kr4 h LYS 540 N 2.24 0.07 0.00 5.44 1.63 -1.97 -3.40 116.57 120.58 3kr4 h LYS 540 Ca -0.49 -0.02 -0.11 0.00 -0.85 0.00 0.00 60.65 59.18 3kr4 h LYS 540 Cb 1.22 -0.01 -0.02 0.00 -0.60 0.00 0.00 32.23 32.82 3kr4 h LYS 540 CO 0.61 0.36 -1.40 0.66 -3.45 0.00 0.00 179.45 176.24 3kr4 n TYR 541 N -4.17 0.00 -2.52 1.91 4.01 -1.26 -5.07 117.16 110.06 3kr4 n TYR 541 Ca -0.02 0.00 -0.24 0.00 -0.16 0.00 0.00 57.90 57.49 3kr4 n TYR 541 Cb 0.36 -0.26 0.09 0.00 -0.31 0.00 0.00 39.34 39.22 3kr4 n TYR 541 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 3kr4 s ALA 542 N -2.13 3.61 0.35 -0.72 0.00 -1.26 -5.00 121.76 116.60 3kr4 s ALA 542 Ca -0.10 -1.51 0.05 0.00 0.00 0.00 0.00 51.96 50.41 3kr4 s ALA 542 Cb 0.03 -2.14 0.66 0.00 0.00 0.00 0.00 23.12 21.68 3kr4 s ALA 542 CO 0.14 -1.32 1.91 -0.44 0.00 0.00 0.00 175.76 176.05 3kr4 h ASP 543 N -0.45 0.47 -5.00 0.00 3.32 -1.70 -3.38 116.42 109.67 3kr4 h ASP 543 Ca -0.39 -0.07 -0.07 0.00 0.02 0.00 0.00 57.03 56.51 3kr4 h ASP 543 Cb 1.28 -0.12 -0.19 0.00 0.22 0.00 0.00 39.33 40.52 3kr4 h ASP 543 CO 0.45 0.51 0.07 -0.51 -1.72 0.00 0.00 179.24 178.04 3kr4 s ILE 544 N -5.05 0.02 0.25 0.35 2.07 -0.79 -4.43 121.20 113.61 3kr4 s ILE 544 Ca -0.08 -0.13 -0.17 0.00 -1.41 0.00 0.00 60.65 58.86 3kr4 s ILE 544 Cb 0.16 -0.92 -0.08 0.00 0.13 0.00 0.00 42.46 41.75 3kr4 s ILE 544 CO 0.76 -0.07 0.70 0.20 -1.91 0.00 0.00 174.94 174.62 3kr4 s ASN 545 N -1.36 6.93 0.14 4.50 0.01 0.69 -1.07 114.94 124.78 3kr4 s ASN 545 Ca -0.10 1.32 -0.11 0.00 -0.71 0.00 0.00 52.86 53.25 3kr4 s ASN 545 Cb -0.01 -2.39 -0.03 0.00 0.41 0.00 0.00 41.25 39.23 3kr4 s ASN 545 CO 0.07 -0.04 1.49 -0.61 -1.51 0.00 0.00 177.10 176.50 3kr4 h GLN 546 N 3.04 0.92 -5.32 -0.60 4.15 -1.62 -3.46 115.11 112.21 3kr4 h GLN 546 Ca -0.48 -0.44 -0.41 0.00 0.77 0.00 0.00 58.65 58.09 3kr4 h GLN 546 Cb 1.19 -0.00 -0.14 0.00 0.21 0.00 0.00 27.48 28.73 3kr4 h GLN 546 CO 0.65 1.10 -0.71 0.96 -1.93 0.00 0.00 178.83 178.91 3kr4 s ILE 547 N -4.50 1.43 0.33 2.39 -4.36 -1.26 -4.94 121.20 110.29 3kr4 s ILE 547 Ca -0.11 -2.12 -0.22 0.00 -0.26 0.00 0.00 60.65 57.93 3kr4 s ILE 547 Cb 0.11 -2.09 -0.10 0.00 1.25 0.00 0.00 42.46 41.64 3kr4 s ILE 547 CO 0.87 -0.56 0.87 -0.55 0.24 0.00 0.00 174.94 175.81 3kr4 s SER 548 N -3.29 7.08 -0.10 4.36 0.15 -1.26 -4.75 113.70 115.89 3kr4 s SER 548 Ca 0.23 1.62 -0.19 0.00 0.70 0.00 0.00 55.95 58.31 3kr4 s SER 548 Cb 0.02 -2.50 -0.27 0.00 -1.71 0.00 0.00 66.02 61.55 3kr4 s SER 548 CO 0.06 -0.15 0.62 0.77 1.20 0.00 0.00 173.24 175.74 3kr4 h SER 549 N 2.72 0.34 0.01 5.45 4.64 -2.01 -3.44 113.55 121.25 3kr4 h SER 549 Ca -0.48 -0.86 -0.00 0.00 -0.47 0.00 0.00 61.79 59.98 3kr4 h SER 549 Cb 1.19 -0.11 0.00 0.00 -0.31 0.00 0.00 62.40 63.16 3kr4 h SER 549 CO 0.64 1.51 -0.00 0.77 -0.87 0.00 0.00 176.83 178.88 3kr4 h SER 550 N -0.43 -0.01 -2.61 4.97 4.64 -1.93 -3.46 113.55 114.72 3kr4 h SER 550 Ca -0.25 -0.57 -0.54 0.00 -0.47 0.00 0.00 61.79 59.96 3kr4 h SER 550 Cb 1.64 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.74 3kr4 h SER 550 CO 0.05 0.77 1.08 -0.69 -0.87 0.00 0.00 176.83 177.17 3kr4 s VAL 551 N -2.02 3.39 -0.89 0.95 1.01 -1.26 -4.89 120.40 116.69 3kr4 s VAL 551 Ca -0.11 0.59 0.28 0.00 0.00 0.00 0.00 61.98 62.73 3kr4 s VAL 551 Cb -0.02 -3.38 0.25 0.00 0.00 0.00 0.00 36.38 33.24 3kr4 s VAL 551 CO 0.41 -0.04 1.86 0.29 0.00 0.00 0.00 175.10 177.62 3kr4 n LYS 552 N 6.76 0.10 -1.31 2.72 5.02 -1.26 -4.50 118.16 125.70 3kr4 n LYS 552 Ca 0.17 0.08 -0.42 0.00 -2.02 0.00 0.00 58.31 56.13 3kr4 n LYS 552 Cb 0.42 -1.62 -0.04 0.00 -0.02 0.00 0.00 35.03 33.77 3kr4 n LYS 552 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 3kr4 n ALA 553 N -1.61 4.19 0.17 7.82 0.00 -1.26 -4.74 120.51 125.07 3kr4 n ALA 553 Ca 0.06 -3.43 0.03 0.00 0.00 0.00 0.00 53.44 50.10 3kr4 n ALA 553 Cb 0.38 -3.57 0.29 0.00 0.00 0.00 0.00 19.45 16.55 3kr4 n ALA 553 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 3kr4 h SER 554 N 7.15 0.00 -0.71 0.00 4.64 -1.98 -0.70 113.55 121.94 3kr4 h SER 554 Ca 0.48 0.00 -0.06 0.00 -0.47 0.00 0.00 61.79 61.75 3kr4 h SER 554 Cb 0.62 0.00 -0.03 0.00 -0.31 0.00 0.00 62.40 62.68 3kr4 h SER 554 CO 1.91 0.46 0.22 0.28 -0.87 0.00 0.00 176.83 178.84 3kr4 h SER 555 N 0.00 1.05 -0.28 4.97 0.02 -1.93 0.15 113.55 117.52 3kr4 h SER 555 Ca -0.00 -0.20 -0.08 0.00 -0.84 0.00 0.00 61.79 60.68 3kr4 h SER 555 Cb 0.91 -0.27 -0.01 0.00 0.14 0.00 0.00 62.40 63.17 3kr4 h SER 555 CO 0.06 0.97 -0.12 0.40 -1.14 0.00 0.00 176.83 177.01 3kr4 h ILE 556 N 1.08 1.29 -0.75 3.27 2.04 -1.77 -2.10 117.51 120.57 3kr4 h ILE 556 Ca 0.23 -1.19 -0.04 0.00 1.00 0.00 0.00 64.86 64.86 3kr4 h ILE 556 Cb 0.30 1.48 -0.03 0.00 -0.74 0.00 0.00 36.82 37.83 3kr4 h ILE 556 CO -0.01 0.38 0.29 0.58 0.00 0.00 0.00 178.15 179.39 3kr4 h VAL 557 N 0.32 1.25 -0.40 1.67 2.07 -0.95 -1.10 116.25 119.12 3kr4 h VAL 557 Ca 0.07 -0.80 0.03 0.00 0.82 0.00 0.00 66.70 66.81 3kr4 h VAL 557 Cb 0.62 0.36 -0.03 0.00 -1.52 0.00 0.00 31.29 30.72 3kr4 h VAL 557 CO 0.04 0.32 0.21 0.00 0.02 0.00 0.00 177.57 178.16 3kr4 h ALA 558 N 1.23 0.50 -0.93 1.67 0.00 -0.68 -0.50 119.26 120.54 3kr4 h ALA 558 Ca 0.25 0.01 0.03 0.00 0.00 0.00 0.00 54.91 55.20 3kr4 h ALA 558 Cb 0.21 -0.08 -0.05 0.00 0.00 0.00 0.00 17.79 17.87 3kr4 h ALA 558 CO -0.02 -0.14 0.61 0.77 0.00 0.00 0.00 179.25 180.46 3kr4 h SER 559 N 0.42 1.01 -0.82 0.00 0.02 -0.66 -0.67 113.55 112.86 3kr4 h SER 559 Ca 0.17 -0.01 -0.00 0.00 -0.84 0.00 0.00 61.79 61.10 3kr4 h SER 559 Cb 0.06 -0.23 -0.04 0.00 0.14 0.00 0.00 62.40 62.32 3kr4 h SER 559 CO -0.10 0.70 0.51 -0.07 -1.14 0.00 0.00 176.83 176.72 3kr4 h LEU 560 N 1.18 0.98 0.40 5.07 -0.00 -0.77 -0.31 115.31 121.86 3kr4 h LEU 560 Ca 0.37 -0.06 -0.02 0.00 -0.00 0.00 0.00 57.88 58.17 3kr4 h LEU 560 Cb -0.01 -0.25 0.00 0.00 -0.00 0.00 0.00 40.66 40.41 3kr4 h LEU 560 CO -0.12 0.75 -0.19 0.15 -0.00 0.00 0.00 178.44 179.03 3kr4 h PHE 561 N 1.13 -0.49 -0.85 1.13 3.04 -0.10 -3.12 116.94 117.67 3kr4 h PHE 561 Ca 0.30 -0.01 0.10 0.00 3.98 0.00 0.00 57.97 62.33 3kr4 h PHE 561 Cb -0.06 0.16 -0.07 0.00 2.56 0.00 0.00 35.95 38.54 3kr4 h PHE 561 CO -0.01 -0.26 0.49 -0.07 -2.02 0.00 0.00 178.31 176.44 3kr4 h LEU 562 N -0.61 0.71 -2.02 0.59 3.38 -1.02 -2.28 115.31 114.06 3kr4 h LEU 562 Ca -0.05 0.05 0.14 0.00 0.09 0.00 0.00 57.88 58.10 3kr4 h LEU 562 Cb 0.45 -0.09 -0.02 0.00 0.09 0.00 0.00 40.66 41.09 3kr4 h LEU 562 CO 0.09 0.40 0.35 0.50 0.09 0.00 0.00 178.44 179.88 3kr4 h LYS 563 N 0.82 0.00 0.00 1.13 3.64 -1.00 0.75 116.57 121.91 3kr4 h LYS 563 Ca 0.41 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.79 3kr4 h LYS 563 Cb 0.38 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.20 3kr4 h LYS 563 CO -0.25 0.00 0.00 0.39 -2.27 0.00 0.00 179.45 177.32 3kr4 n GLU 564 N -4.27 0.17 -0.11 1.90 -0.58 -0.86 -2.65 120.64 114.23 3kr4 n GLU 564 Ca 0.08 0.49 0.10 0.00 -0.42 0.00 0.00 57.16 57.42 3kr4 n GLU 564 Cb 0.56 -1.88 0.16 0.00 -0.57 0.00 0.00 31.44 29.70 3kr4 n GLU 564 CO 0.00 0.00 0.00 1.19 -0.48 0.00 0.00 177.13 177.84 3kr4 n PHE 565 N -2.21 0.30 -4.06 -0.32 3.01 0.26 -4.81 117.46 109.62 3kr4 n PHE 565 Ca 0.01 -0.18 -0.32 0.00 1.01 0.00 0.00 57.45 57.97 3kr4 n PHE 565 Cb 0.16 -0.00 -0.16 0.00 -0.01 0.00 0.00 39.48 39.47 3kr4 n PHE 565 CO 0.00 0.00 0.00 0.08 1.01 0.00 0.00 176.76 177.85 3kr4 s VAL 566 N -1.47 1.99 -0.14 -4.37 1.01 -1.08 -3.93 120.40 112.41 3kr4 s VAL 566 Ca 0.31 -1.25 -0.08 0.00 0.00 0.00 0.00 61.98 60.95 3kr4 s VAL 566 Cb 0.19 -2.00 -0.25 0.00 0.00 0.00 0.00 36.38 34.32 3kr4 s VAL 566 CO 0.27 0.20 0.32 0.00 0.00 0.00 0.00 175.10 175.89 3kr4 n GLN 567 N 4.56 0.73 -2.70 2.72 1.13 -1.26 -4.77 117.38 117.78 3kr4 n GLN 567 Ca -0.16 0.30 -0.04 0.00 -1.94 0.00 0.00 57.00 55.15 3kr4 n GLN 567 Cb 0.46 -1.70 0.11 0.00 0.11 0.00 0.00 30.24 29.21 3kr4 n GLN 567 CO 0.00 0.00 0.00 -1.71 -1.44 0.00 0.00 177.06 173.91 3kr4 n ASN 568 N -3.60 -0.94 -3.94 1.08 5.15 -1.26 -5.10 115.26 106.65 3kr4 n ASN 568 Ca -0.33 -2.33 -0.16 0.00 -0.60 0.00 0.00 54.58 51.17 3kr4 n ASN 568 Cb 1.00 0.53 -0.15 0.00 -0.53 0.00 0.00 39.78 40.63 3kr4 n ASN 568 CO 0.00 0.00 0.00 -0.89 1.40 0.00 0.00 177.26 177.77 3kr4 s THR 569 N -0.67 0.36 -0.06 -0.44 2.01 -1.26 -5.12 115.64 110.47 3kr4 s THR 569 Ca 0.18 -0.18 -0.34 0.00 0.31 0.00 0.00 61.69 61.66 3kr4 s THR 569 Cb 0.42 -0.32 -0.12 0.00 0.01 0.00 0.00 72.50 72.48 3kr4 s THR 569 CO -0.09 0.11 1.83 0.00 -0.69 0.00 0.00 174.62 175.78 3kr4 n ALA 570 N 3.10 0.89 -2.87 7.40 0.00 -1.25 -4.90 120.51 122.88 3kr4 n ALA 570 Ca -0.14 0.31 -0.14 0.00 0.00 0.00 0.00 53.44 53.47 3kr4 n ALA 570 Cb 0.57 -2.46 -0.14 0.00 0.00 0.00 0.00 19.45 17.42 3kr4 n ALA 570 CO 0.00 0.00 0.00 -0.46 0.00 0.00 0.00 177.50 177.04 3kr4 s TRP 571 N 3.54 0.17 0.06 0.00 -0.00 -1.26 -1.44 118.94 120.02 3kr4 s TRP 571 Ca 0.91 -0.03 0.02 0.00 -0.00 0.00 0.00 56.10 57.00 3kr4 s TRP 571 Cb -0.71 -0.12 -0.03 0.00 -0.00 0.00 0.00 33.47 32.61 3kr4 s TRP 571 CO 0.50 -0.01 -0.08 0.00 -0.00 0.00 0.00 176.95 177.36 3kr4 s ALA 572 N 0.01 0.77 -0.08 5.86 0.00 -0.73 -1.46 121.76 126.13 3kr4 s ALA 572 Ca 0.00 -0.98 0.00 0.00 0.00 0.00 0.00 51.96 50.99 3kr4 s ALA 572 Cb -0.01 0.06 0.02 0.00 0.00 0.00 0.00 23.12 23.19 3kr4 s ALA 572 CO -0.00 -0.06 -0.06 -1.58 0.00 0.00 0.00 175.76 174.05 3kr4 s HIS 573 N -2.06 1.16 -0.29 0.00 2.46 0.64 -1.19 115.29 116.01 3kr4 s HIS 573 Ca -0.02 -0.48 -0.05 0.00 0.47 0.00 0.00 55.06 54.98 3kr4 s HIS 573 Cb -0.05 -1.00 0.03 0.00 -0.13 0.00 0.00 32.58 31.42 3kr4 s HIS 573 CO -0.01 -0.37 0.04 0.42 -2.47 0.00 0.00 174.74 172.35 3kr4 s ILE 574 N 1.44 3.54 -0.38 0.89 1.01 0.15 -0.77 121.20 127.07 3kr4 s ILE 574 Ca -0.01 -0.97 -0.21 0.00 0.00 0.00 0.00 60.65 59.46 3kr4 s ILE 574 Cb -0.13 -2.89 0.01 0.00 0.01 0.00 0.00 42.46 39.46 3kr4 s ILE 574 CO -0.04 0.02 0.65 -0.62 0.00 0.00 0.00 174.94 174.96 3kr4 s ASP 575 N 1.40 6.41 -0.06 3.58 -1.08 0.00 -1.58 116.67 125.34 3kr4 s ASP 575 Ca -0.00 0.03 0.12 0.00 -0.52 0.00 0.00 52.55 52.17 3kr4 s ASP 575 Cb -0.18 -2.33 0.34 0.00 -1.46 0.00 0.00 42.92 39.29 3kr4 s ASP 575 CO 0.00 -0.66 1.28 2.30 0.52 0.00 0.00 175.17 178.61 3kr4 n ILE 576 N 5.69 1.40 -0.34 4.11 -5.35 0.50 -2.83 119.36 122.54 3kr4 n ILE 576 Ca -0.01 -1.29 0.21 0.00 -0.27 0.00 0.00 62.75 61.38 3kr4 n ILE 576 Cb 0.48 0.26 0.43 0.00 -1.74 0.00 0.00 39.64 39.08 3kr4 n ILE 576 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 3kr4 h ALA 577 N 1.71 1.93 0.00 -1.28 0.00 -1.84 -1.24 119.26 118.53 3kr4 h ALA 577 Ca 0.00 0.13 -0.24 0.00 0.00 0.00 0.00 54.91 54.81 3kr4 h ALA 577 Cb 0.92 0.06 -0.04 0.00 0.00 0.00 0.00 17.79 18.73 3kr4 h ALA 577 CO 0.06 -0.43 -1.33 0.78 0.00 0.00 0.00 179.25 178.33 3kr4 h GLY 578 N 0.48 0.00 0.15 0.00 0.00 -1.83 -3.40 103.07 98.47 3kr4 h GLY 578 Ca 0.67 0.00 0.00 0.00 0.00 0.00 0.00 47.33 48.00 3kr4 h GLY 578 CO -0.48 0.00 -1.58 3.33 0.00 0.00 0.00 176.54 177.81 3kr4 n VAL 579 N -3.16 0.06 -0.20 4.60 0.24 -0.92 -4.18 118.33 114.77 3kr4 n VAL 579 Ca -0.08 -0.36 -0.09 0.00 -2.04 0.00 0.00 64.34 61.76 3kr4 n VAL 579 Cb 0.97 0.23 0.02 0.00 -1.47 0.00 0.00 33.84 33.58 3kr4 n VAL 579 CO 0.00 0.00 0.00 -1.28 -2.14 0.00 0.00 176.83 173.41 3kr4 h SER 580 N 0.00 1.01 -3.27 -1.34 0.87 -1.45 -3.42 113.55 105.94 3kr4 h SER 580 Ca 0.00 -0.30 -0.62 0.00 -1.23 0.00 0.00 61.79 59.64 3kr4 h SER 580 Cb 0.85 -0.27 -0.16 0.00 -0.44 0.00 0.00 62.40 62.39 3kr4 h SER 580 CO 0.00 1.06 -0.56 0.86 -0.53 0.00 0.00 176.83 177.66 3kr4 s TRP 581 N -5.04 3.26 -0.95 2.24 -0.11 -1.26 -1.44 118.94 115.64 3kr4 s TRP 581 Ca -0.12 0.09 -0.22 0.00 1.22 0.00 0.00 56.10 57.07 3kr4 s TRP 581 Cb 0.13 -2.07 0.07 0.00 -1.50 0.00 0.00 33.47 30.10 3kr4 s TRP 581 CO 0.85 0.18 1.31 1.21 -4.62 0.00 0.00 176.95 175.88 3kr4 s ASN 582 N 0.30 6.49 0.28 5.86 3.84 0.21 -4.87 114.94 127.05 3kr4 s ASN 582 Ca 0.04 -1.50 -0.01 0.00 0.21 0.00 0.00 52.86 51.59 3kr4 s ASN 582 Cb -0.12 -2.51 0.46 0.00 -0.55 0.00 0.00 41.25 38.53 3kr4 s ASN 582 CO 0.00 -1.41 1.89 -0.26 -2.79 0.00 0.00 177.10 174.53 3kr4 h PHE 583 N 9.53 1.15 -0.14 0.43 -1.00 -1.96 -0.71 116.94 124.24 3kr4 h PHE 583 Ca 0.11 0.03 -0.07 0.00 2.81 0.00 0.00 57.97 60.85 3kr4 h PHE 583 Cb 1.02 -0.38 -0.00 0.00 3.61 0.00 0.00 35.95 40.20 3kr4 h PHE 583 CO 1.21 0.59 -0.18 -0.22 -1.61 0.00 0.00 178.31 178.10 3kr4 h LYS 584 N 1.12 0.38 -0.00 1.51 1.63 -1.94 -2.92 116.57 116.34 3kr4 h LYS 584 Ca 0.42 -0.21 0.00 0.00 -0.85 0.00 0.00 60.65 60.01 3kr4 h LYS 584 Cb 0.19 0.02 0.00 0.00 -0.60 0.00 0.00 32.23 31.84 3kr4 h LYS 584 CO -0.17 0.79 -0.05 0.00 -3.45 0.00 0.00 179.45 176.57 3kr4 n ALA 585 N -2.44 2.62 -3.55 5.00 0.00 -1.11 -4.94 120.51 116.08 3kr4 n ALA 585 Ca -0.06 -0.20 -0.23 0.00 0.00 0.00 0.00 53.44 52.95 3kr4 n ALA 585 Cb 0.39 -1.43 0.08 0.00 0.00 0.00 0.00 19.45 18.49 3kr4 n ALA 585 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3kr4 n ARG 586 N -1.14 -7.67 -3.68 0.00 1.74 -0.29 -5.00 116.66 100.62 3kr4 n ARG 586 Ca 0.15 0.80 -0.10 0.00 -0.77 0.00 0.00 57.85 57.93 3kr4 n ARG 586 Cb 0.25 -5.76 -0.04 0.00 -1.02 0.00 0.00 32.46 25.89 3kr4 n ARG 586 CO 0.00 0.00 0.00 -1.59 -1.52 0.00 0.00 177.63 174.52 3kr4 s LYS 587 N -6.24 1.23 0.78 5.56 -2.85 -1.10 -5.04 119.74 112.08 3kr4 s LYS 587 Ca 0.55 -0.78 -0.11 0.00 -1.00 0.00 0.00 55.97 54.63 3kr4 s LYS 587 Cb -0.24 0.50 0.06 0.00 -2.06 0.00 0.00 37.83 36.09 3kr4 s LYS 587 CO 0.70 -0.50 1.08 -2.14 0.10 0.00 0.00 175.35 174.59 3kr4 s PRO 588 N -3.84 2.18 0.09 1.78 0.02 -1.26 -0.61 135.00 133.36 3kr4 s PRO 588 Ca 0.06 0.95 0.19 0.00 0.02 0.00 0.00 61.00 62.23 3kr4 s PRO 588 Cb 0.00 -1.90 -0.11 0.00 0.02 0.00 0.00 34.50 32.51 3kr4 s PRO 588 CO -0.07 -1.63 0.83 1.63 -0.33 0.00 0.00 177.00 177.43 3kr4 n LYS 589 N -3.49 0.62 -2.85 5.54 5.02 -0.52 -4.65 118.16 117.83 3kr4 n LYS 589 Ca 0.08 0.13 -0.16 0.00 -2.02 0.00 0.00 58.31 56.35 3kr4 n LYS 589 Cb 0.54 -1.77 0.03 0.00 -0.02 0.00 0.00 35.03 33.81 3kr4 n LYS 589 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 3kr4 n GLY 590 N 1.32 -0.13 3.73 0.72 0.00 -1.26 -4.91 105.19 104.65 3kr4 n GLY 590 Ca -0.07 -0.14 -0.42 0.00 0.00 0.00 0.00 46.02 45.40 3kr4 n GLY 590 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 3kr4 s PHE 591 N -3.01 2.90 0.00 1.61 5.36 -1.26 -3.42 117.98 120.15 3kr4 s PHE 591 Ca 0.24 0.56 0.00 0.00 -0.96 0.00 0.00 56.93 56.76 3kr4 s PHE 591 Cb -0.10 -4.06 0.00 0.00 -0.34 0.00 0.00 43.02 38.51 3kr4 s PHE 591 CO 0.29 -3.85 0.00 0.41 -1.46 0.00 0.00 175.22 170.61 3kr4 n GLY 592 N 3.34 2.81 0.34 13.12 0.00 -1.26 -4.72 105.19 118.82 3kr4 n GLY 592 Ca 0.13 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.02 3kr4 n GLY 592 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 3kr4 h VAL 593 N 0.00 0.30 -0.63 1.61 2.07 -1.76 -0.91 116.25 116.93 3kr4 h VAL 593 Ca 0.00 0.00 -0.09 0.00 0.82 0.00 0.00 66.70 67.43 3kr4 h VAL 593 Cb 0.00 0.30 -0.02 0.00 -1.52 0.00 0.00 31.29 30.05 3kr4 h VAL 593 CO 0.00 0.00 0.06 0.03 0.02 0.00 0.00 177.57 177.68 3kr4 h ARG 594 N -0.53 1.07 -0.18 1.57 3.08 -1.90 -1.07 114.38 116.41 3kr4 h ARG 594 Ca 0.04 -0.31 0.04 0.00 0.07 0.00 0.00 59.98 59.82 3kr4 h ARG 594 Cb 0.58 -0.11 -0.04 0.00 0.08 0.00 0.00 29.97 30.48 3kr4 h ARG 594 CO -0.21 1.01 -0.05 1.25 -1.07 0.00 0.00 179.97 180.90 3kr4 h LEU 595 N 0.99 -0.18 -0.33 3.04 5.85 -1.83 0.30 115.31 123.16 3kr4 h LEU 595 Ca 0.19 0.06 -0.18 0.00 0.84 0.00 0.00 57.88 58.78 3kr4 h LEU 595 Cb 0.49 0.12 -0.00 0.00 0.37 0.00 0.00 40.66 41.64 3kr4 h LEU 595 CO 0.02 -0.06 -0.52 -0.07 -0.34 0.00 0.00 178.44 177.47 3kr4 h LEU 596 N -0.00 0.97 -0.27 2.25 3.38 -1.09 -1.02 115.31 119.52 3kr4 h LEU 596 Ca 0.09 -0.51 -0.04 0.00 0.09 0.00 0.00 57.88 57.52 3kr4 h LEU 596 Cb 0.14 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 40.60 3kr4 h LEU 596 CO -0.19 1.30 0.03 0.74 0.09 0.00 0.00 178.44 180.41 3kr4 h THR 597 N 0.68 1.24 -0.83 0.22 2.02 -1.04 -1.35 112.91 113.84 3kr4 h THR 597 Ca 0.02 -0.83 0.07 0.00 0.77 0.00 0.00 66.41 66.45 3kr4 h THR 597 Cb 1.12 1.25 -0.05 0.00 -1.74 0.00 0.00 68.15 68.73 3kr4 h THR 597 CO 0.12 0.27 0.54 -0.33 0.37 0.00 0.00 175.52 176.49 3kr4 h GLU 598 N 0.26 0.86 -0.11 6.66 4.39 -0.29 -0.59 114.58 125.76 3kr4 h GLU 598 Ca 0.08 -0.05 0.02 0.00 0.34 0.00 0.00 59.36 59.74 3kr4 h GLU 598 Cb 0.36 -0.19 -0.02 0.00 -0.10 0.00 0.00 28.75 28.80 3kr4 h GLU 598 CO 0.01 0.57 0.01 0.35 -1.16 0.00 0.00 179.01 178.79 3kr4 h PHE 599 N 0.89 0.02 -0.36 4.33 3.57 -0.82 -1.45 116.94 123.11 3kr4 h PHE 599 Ca 0.36 0.01 -0.06 0.00 3.53 0.00 0.00 57.97 61.81 3kr4 h PHE 599 Cb 0.27 0.01 -0.01 0.00 2.79 0.00 0.00 35.95 39.00 3kr4 h PHE 599 CO -0.00 0.00 -0.03 0.28 -2.23 0.00 0.00 178.31 176.33 3kr4 h VAL 600 N 0.06 1.27 -0.34 1.41 2.07 -0.80 -3.26 116.25 116.65 3kr4 h VAL 600 Ca 0.05 -1.04 -0.16 0.00 0.82 0.00 0.00 66.70 66.37 3kr4 h VAL 600 Cb 0.05 1.22 -0.00 0.00 -1.52 0.00 0.00 31.29 31.04 3kr4 h VAL 600 CO -0.08 0.34 -0.43 -0.07 0.02 0.00 0.00 177.57 177.36 3kr4 h LEU 601 N 0.46 0.95 -1.65 2.57 3.38 -1.08 -3.50 115.31 116.44 3kr4 h LEU 601 Ca 0.10 -0.46 0.00 0.00 0.09 0.00 0.00 57.88 57.61 3kr4 h LEU 601 Cb 0.50 -0.27 0.00 0.00 0.09 0.00 0.00 40.66 40.98 3kr4 h LEU 601 CO 0.02 1.24 0.00 0.59 0.09 0.00 0.00 178.44 180.39